C5H4SNOH pyrithione B3P86/6-31G(3d,3p) opt structure
0 1
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
N,1,B5,2,A4,3,D3,0
H,3,B6,2,A5,1,D4,0
H,1,B7,6,A6,5,D5,0
H,2,B8,1,A7,6,D6,0
H,4,B9,3,A8,2,D7,0
S,5,B10,4,A9,3,D8,0
O,6,B11,1,A10,2,D9,0
H,12,B12,6,A11,1,D10,0
Variables:
B1=1.36886095
B2=1.40486594
B3=1.3723946
B4=1.41526733
B5=1.34510072
B6=1.0844373
B7=1.08162548
B8=1.08143554
B9=1.0823092
B10=1.67924383
B11=1.35069014
B12=1.0185047
A1=118.4129647
A2=120.3682958
A3=121.75132335
A4=119.76987574
A5=119.86650973
A6=115.05562278
A7=119.4376796
A8=121.54916624
A9=128.21362646
A10=117.08734924
A11=99.99634583
D1=0.
D2=0.
D3=0.
D4=180.
D5=180.
D6=180.
D7=180.
D8=180.
D9=180.
D10=180.
