Accuracy
zn(ii)s4o2 (tedvih)
3755 Zn(II)S4O2 (TEDVIH)
(Previous)
(Back)
(Next)
Geometry predicted using PM7
ΔHf: -103.2 kcal/mol, REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
PULAY PM7
Zn(II)S4O2 (TEDVIH)
H=-103.2 HR=PW91D
Zn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 2.55991071 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 2.57226634 +1 88.8941792 +1 0.0000000 +0 1 2 0
O 1.89785036 +1 80.2020108 +1 -79.9120315 +1 1 2 3
C 1.83608147 +1 107.4086289 +1 -43.4870399 +1 2 1 3
C 1.52379203 +1 113.5381873 +1 -4.0770220 +1 5 2 1
C 1.52399608 +1 113.5653678 +1 84.6380545 +1 6 5 2
C 1.82529813 +1 93.3831427 +1 107.1223559 +1 2 1 5
C 1.82565881 +1 93.1987746 +1 -63.2397896 +1 3 1 2
C 1.33214656 +1 117.8322576 +1 44.9552894 +1 4 1 2
S 2.54237912 +1 100.0321162 +1 178.6774116 +1 1 4 2
C 1.83513260 +1 108.0865370 +1 -54.7165129 +1 11 1 4
C 1.52382373 +1 113.6854162 +1 0.7770552 +1 12 11 1
C 1.52401212 +1 113.5261212 +1 -82.9849095 +1 13 12 11
S 1.83654483 +1 113.3195181 +1 86.1250038 +1 14 13 12
O 1.89273546 +1 99.3596802 +1 164.8616886 +1 1 2 8
C 1.33194283 +1 118.3569450 +1 134.0445972 +1 16 1 2
C 1.57054318 +1 111.7073629 +1 60.2806824 +1 17 16 1
C 1.56841511 +1 111.5368309 +1 -123.9626027 +1 17 16 18
H 1.10206286 +1 110.6526661 +1 126.1381749 +1 5 2 6
H 1.10964242 +1 105.1876647 +1 113.9820485 +1 5 2 20
H 1.12755248 +1 111.1282782 +1 -126.1890310 +1 6 5 7
H 1.11221208 +1 108.8678616 +1 -112.4196244 +1 6 5 22
H 1.10216002 +1 111.3683024 +1 41.7362286 +1 7 6 5
H 1.10959985 +1 109.6615617 +1 116.9914041 +1 7 6 24
H 1.10612148 +1 105.8357899 +1 111.3294103 +1 8 2 1
H 1.09419194 +1 112.7152121 +1 116.6262974 +1 8 2 26
H 1.10595980 +1 105.8062802 +1 -112.1014740 +1 9 3 1
H 1.09406000 +1 112.6745309 +1 -116.7091216 +1 9 3 28
H 1.12000551 +1 107.6489587 +1 -179.8172497 +1 10 4 1
H 1.10983058 +1 105.1568728 +1 119.8909864 +1 12 11 13
H 1.10220127 +1 110.6071392 +1 113.9947636 +1 12 11 31
H 1.11227157 +1 108.8046579 +1 -121.3370544 +1 13 12 14
H 1.12744315 +1 111.0949235 +1 -112.4147664 +1 13 12 33
H 1.10915344 +1 109.7682553 +1 117.3281142 +1 14 13 15
H 1.10190388 +1 111.4237860 +1 117.0904718 +1 14 13 35
H 1.12015036 +1 107.6191331 +1 -117.9799466 +1 17 16 19
H 1.09408974 +1 111.5730517 +1 -162.3296105 +1 18 17 16
H 1.10581578 +1 107.8339305 +1 -117.2163472 +1 18 17 38
H 1.09422855 +1 111.6239391 +1 165.6778473 +1 19 17 16
H 1.10645736 +1 107.7191284 +1 117.2701045 +1 19 17 40