H2N-C=O-NH-CH2-C(=O)OH
	Nitrogen
	Nuclear Quadrupole Coupling Constants
	in Hydantoic Acid  C5-I
	Nitrogen nqcc's in the C5-I conformer of hydantoic acid were determined by Kolesniková, et al. [1].
	The nqcc's were calculated here on structures determined by mPW1PW91/6-311+G(df,pd) and B3PW91/6-311+G(df,pd) optimizations.  These calculated nqcc's are compared with the experimental values in Tables 1 and 2.  Structure parameters (in Z-matrix format) are given in Table 3, rotational constants in Table 4.
	In Tables 1 and 2, subscripts a,b,c refer to the principal axes of the inertia tensor, subscripts x,y,z to the principal axes of the nqcc tensor.
	RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percentage of the average of the magnitudes of the experimental diagonal nqcc's).  RSD is the calibration residual standard deviation for the B3PW91/6-311+G(df,pd) model for calculation of the efg's/nqcc's.
	Table 1.  14N(6) nqcc's in C5-I Hydantoic Acid (MHz).  Calculation was made on (1) mPW1PW91/6-311+G(df,pd) and (2) B3PW91/6-311+G(df,pd) ropt structures.  Atomic numbering is shown in Table 3.     Calc (1) Calc (2) Expt. [1]     Xaa 2.560 2.572 2.6105(90) Xbb 2.209 2.207 2.145(15) Xcc - 4.769 - 4.779 - 4.756(15) Xab 0.385 0.384 Xac 0.633 0.675 Xbc 0.081 0.058   RMS 0.048 (1.5 %) 0.044 (1.4 %) RSD 0.030 (1.3 %) 0.030 (1.3 %)   Xxx 1.972 1.978 Xyy 2.852 2.062 Xzz - 4.824 - 4.840
	Table 2.  14N(3) nqcc's in C5-I Hydantoic Acid (MHz).  Calculation was made on (1) mPW1PW91/6-311+G(df,pd) and (2) B3PW91/6-311+G(df,pd) ropt structures.  Atomic numbering is shown in Table 3.     Calc (1) Calc (2) Expt. [1]     Xaa 2.061 2.056 2.0661(94) Xbb 1.705 1.687 1.977(17) Xcc - 3.766 - 3.743 - 4.043(17) Xab 0.486 0.512 Xac 0.742 0.774 Xbc - 1.960 - 1.990   RMS 0.224 (8.3 %) 0.241 (8.9 %) RSD 0.030 (1.3 %) 0.030 (1.3 %)   Xxx 2.006 2.001 Xyy 2.501 2.515 Xzz - 4.507 - 4.516
	Table 3.  C5-I Hydantoic Acid:  mPW1PW91/6-311+G(df,pd) and B3PW91/6-311+G(df,pd) ropt structure parameters  (Å and degrees).     C  O,1,B1  N,1,B2,2,A1  H,3,B3,1,A2,2,D1,0  H,3,B4,1,A3,2,D2,0  N,1,B5,2,A4,3,D3,0  H,6,B6,1,A5,2,D4,0  C,6,B7,1,A6,2,D5,0  H,8,B8,6,A7,1,D6,0  H,8,B9,6,A8,1,D7,0  C,8,B10,6,A9,1,D8,0  O,11,B11,8,A10,6,D9,0  O,11,B12,8,A11,6,D10,0  H,13,B13,11,A12,8,D11,0    mPW1PW91      B3PW91    B1=1.21536251  B2=1.37453773  B3=1.00460347  B4=1.00476053  B5=1.3693804  B6=1.0085492  B7=1.43322103  B8=1.09420196  B9=1.09451306  B10=1.50199449  B11=1.20236861  B12=1.33598098  B13=0.96487422  A1=122.83353157  A2=114.42389922  A3=119.79121799  A4=122.64712619  A5=120.28345867  A6=119.4161446  A7=111.25036089  A8=112.4034898  A9=109.62033385  A10=124.92992358  A11=111.67272414  A12=107.55077164  D1=12.49340147  D2=157.14021748  D3=-179.01191585  D4=160.74963872  D5=7.16841861  D6=34.66865038  D7=-84.08480186  D8=155.43040061  D9=-2.25187884  D10=177.50177259  D11=179.86379442  B1=1.21769928  B2=1.37752326  B3=1.00629051  B4=1.00653737  B5=1.3722982  B6=1.01024867  B7=1.43587369  B8=1.0954315  B9=1.09597987  B10=1.50454831  B11=1.20467328  B12=1.33985888  B13=0.96714618  A1=122.81253317  A2=114.37025538  A3=119.79300035  A4=122.71728665  A5=120.17970941  A6=119.5019576  A7=111.15156233  A8=112.38396933  A9=109.71853  A10=124.99878047  A11=111.61582412  A12=107.46539516  D1=12.6178637  D2=156.95276573  D3=-178.9981953  D4=160.55790413  D5=7.29166526  D6=33.63649626  D7=-85.01046612  D8=154.48299833  D9=-2.06989952  D10=177.63284142  D11=179.90616501
	Table 4.  C5-I Hydantoic Acid:  Rotational Constants (MHz), mPW1PW91/6-311+G(df,pd) and B3PW91/6-311+G(df,pd) ropt structures, and experimental.   mPW1PW91 B3PW91     Expt [1] A   5476.  5543. 5508.64096(63) B   1824.  1021. 1010.67310(24) C     878.    875.   861.96668(19)
	[1] L.Kolesniková, I.León, E.R.Alonso, S.Mata, and J.L.Alonso, J.Phys.Chem.Lett. 10,1325(2019).
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