PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
inf2(ch3s)
5446 InF2(CH3S)
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ΔHf: -134.0 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.
Dipole: 4.0 Debye, 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.
SHIFT=80 PULAY PM7
InF2(CH3S)
H=-134.0 HR=PW91D D=4.0 DR=PW91D
In 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
F 1.90599181 +1 0.0000000 +0 0.0000000 +0 1 0 0
F 1.90561160 +1 125.7678458 +1 0.0000000 +0 1 2 0
S 2.44458956 +1 117.9820750 +1 -179.9799042 +1 1 2 3
C 1.81924111 +1 106.2914866 +1 -0.1299452 +1 4 1 2
H 1.09901843 +1 107.3644264 +1 179.8708563 +1 5 4 1
H 1.09601798 +1 113.2099082 +1 118.2577428 +1 5 4 6
H 1.09599380 +1 113.2515526 +1 123.3883250 +1 5 4 7