C7H5NO3S
		MP2/6-311++G(d,p)			B3PW91/6-31G(2d,2pd)
	Nitrogen
	Nuclear Quadrupole Coupling Constants
	in Saccharine
	Nitrogen nqcc's in saccharine were determined by Alonso et al. [1].
	Calculation of the nqcc's was made here on molecular structures derived by MP2/6-311++G(d,p) and B3PW91/6-31G(2d,2pd) optimization.  Calculated and experimental nqcc's are compared in Table 1. Structure parameters are given in Table 2, rotational constants in Table 3.
	In Table 1, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  ETA = (Xxx - Xyy)/Xzz.
	RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percentage of the average of the magnitudes of the experimental nqcc's).  RSD is the calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for calculation of the efg's/nqcc's.
	Table 1.   14N nqcc's in Saccharine (MHz).  Calculation was made on ropt structures given by (1) MP2/6-311++G(d,p) and (2) B3PW91/6-31G(2d,2pd) optimization.     Calc. (1) Calc. (2) Expt. [1]     Xaa 1.638 1.781 1.84(17) Xbb 2.654 2.670 2.502(82) Xcc - 4.292 - 4.451 - 4.340(82) Xab 0.084 0.041 Xac - 0.469 - 0.161 Xbc - 0.053 0.027   RMS 0.145 (5.1 %) 0.121(4.2 %) RSD 0.030 (1.3 %) 0.030 (1.3 %)   Xxx 1.667 1.783 Xyy 2.663 2.672 Xzz - 4.330 - 4.455 ETA 0.230 0.199
	Table 2. Saccharine: MP2/6-311++G(d,p) and B3PW91/6-31G(2d,2pd) structure parameters (Å and degrees).    C  C,1,B1  C,2,B2,1,A1  C,3,B3,2,A2,1,D1,0  C,4,B4,3,A3,2,D2,0  C,1,B5,2,A4,3,D3,0  C,1,B6,6,A5,5,D4,0  N,7,B7,1,A6,6,D5,0  S,8,B8,7,A7,1,D6,0  H,3,B9,2,A8,1,D7,0  H,4,B10,3,A9,2,D8,0  H,5,B11,4,A10,3,D9,0  H,6,B12,1,A11,2,D10,0  O,7,B13,1,A12,6,D11,0  H,8,B14,7,A13,1,D12,0  O,9,B15,8,A14,7,D13,0  O,9,B16,8,A15,7,D14,0 MP2/6-311++G(d,p) B3PW91/6-31G(2d,2pd)  B1=1.39481604  B2=1.39263095  B3=1.40110606  B4=1.40602529  B5=1.3959337  B6=1.49203963  B7=1.39921009  B8=1.71180392  B9=1.08599522  B10=1.0863636  B11=1.08620218  B12=1.08623399  B13=1.21374213  B14=1.0158919  B15=1.44802654  B16=1.45212739  A1=122.71125405  A2=116.96649263  A3=121.0211882  A4=120.13915316  A5=126.55387644  A6=108.1159393  A7=115.17754604  A8=121.49013951  A9=119.38652723  A10=119.35334053  A11=119.89872225  A12=126.88457161  A13=118.1448326  A14=109.9534424  A15=109.33355554  D1=0.73985598  D2=-0.28878322  D3=-0.72340011  D4=179.93651114  D5=172.09134786  D6=13.17085543  D7=-179.34484465  D8=179.66521876  D9=-179.9212552  D10=-179.97455548  D11=-7.16313074  D12=159.63368253  D13=-124.27579117  D14=102.2125338  B1=1.38905014  B2=1.3840395  B3=1.39395675  B4=1.39625273  B5=1.38719688  B6=1.48765903  B7=1.38517004  B8=1.6898956  B9=1.08222371  B10=1.08324881  B11=1.08317222  B12=1.08261705  B13=1.2065979  B14=1.00803942  B15=1.4391562  B16=1.43996699  A1=122.30751615  A2=117.19723367  A3=121.08618242  A4=120.32439525  A5=126.28962971  A6=107.88413054  A7=116.91237661  A8=121.47523204  A9=119.31653835  A10=119.43405734  A11=119.64581575  A12=127.1757865  A13=121.65599539  A14=109.92660226  A15=109.75416629  D1=0.16503426  D2=-0.08527231  D3=-0.1507777  D4=179.82295787  D5=178.47309458  D6=2.7832739  D7=-179.8944078  D8=179.90546023  D9=-179.99388617  D10=-179.9560916  D11=-1.475395  D12=174.65526697  D13=-115.61749255  D14=111.13501539
	Table 3.  Saccharine: Rotational Constants (MHz) MP2/6-311++G(d,p), B3PW91/6-31G(2d,2pd), and Experimental.      MP2 B3PW91    Expt. [1] A   1280.   1294. 1298.4982(44) B     861.     867.   871.2573(29) C     576.     578.   579.46230(20)
	[1] E.R.Alonso, I.León, L.Kolesnikova, and J.L.Alonso, J.Phys.Chem. A, 123(13),2756(2019)
	E.R.Alonso, S.Mata, and J.L.Alonso, Abstract TE03, 72nd ISMS, Champaign-Urbana, Illinois, 2017.
	Table of Contents
	Molecules/Nitrogen
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						Last Modified 11 March 2019