PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
(zn(ch3s)4)(=)
3754 [Zn(CH3S)4](=)
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ΔHf: -52.7 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.
CHARGE=-2 PM7
[Zn(CH3S)4](=)
H=-52.7 HR=PW91D
Zn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 2.41244317 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 2.40832711 +1 108.1903304 +1 0.0000000 +0 1 2 0
S 2.38675072 +1 109.7686162 +1 119.6027059 +1 1 2 3
S 2.35522023 +1 108.7792025 +1 121.1357672 +1 1 2 4
C 1.84056799 +1 104.7805700 +1 87.4595042 +1 3 1 2
C 1.84041514 +1 104.9254214 +1 -29.0539715 +1 2 1 3
C 1.84077880 +1 104.2415787 +1 -32.0995619 +1 4 1 2
C 1.84164114 +1 103.2161142 +1 58.7124303 +1 5 1 2
H 1.09016163 +1 109.9599263 +1 -61.1020291 +1 6 3 1
H 1.09270559 +1 109.5671152 +1 119.8456043 +1 6 3 10
H 1.08707666 +1 109.0984331 +1 119.8820609 +1 6 3 11
H 1.09052365 +1 110.0684547 +1 -54.9984747 +1 7 2 1
H 1.09235150 +1 109.4556068 +1 119.5213695 +1 7 2 13
H 1.08694056 +1 109.1382581 +1 120.1053994 +1 7 2 14
H 1.09049459 +1 110.0850894 +1 -57.6006214 +1 8 4 1
H 1.09282741 +1 109.4873483 +1 119.6351934 +1 8 4 16
H 1.08681830 +1 109.1492206 +1 120.0015476 +1 8 4 17
H 1.09149997 +1 109.7690003 +1 62.6618155 +1 9 5 1
H 1.09276013 +1 109.8023741 +1 -119.6477702 +1 9 5 19
H 1.08658167 +1 109.1358684 +1 -120.1579741 +1 9 5 20