PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
dimethyl thioether
2071 Dimethyl thioether
(Previous)
(Back)
(Next)
ΔHf: -8.9 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 1.5 Debye, REF: A. L. McClellan, "Tables of Experimental Dipole Moments," Freeman, San Francisco, 1963.
I.P.: 8.6 eV, REF: H. M. Rosenstock, K. Draxl, B. W. Steiner, J. T. Herron, "Energetics of Gaseous Ions," J. Phys. Ref. Data, 6 Suppl. 1 (1977).
SYMMETRY PM7
Dimethyl thioether
D=1.5 I=8.65 H=-8.9 HR=C&P1970 IR=RDSH1977 DR=MCC1963
S 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
XX 5.00000000 +0 0.0000000 +0 0.0000000 +0 1 0 0
XX 5.00000000 +0 90.0000000 +0 0.0000000 +0 2 1 0
C 1.82068320 +1 51.1971300 +1 0.0000000 +0 1 2 3
C 1.82068320 +0 51.1971300 +0 180.0000000 +0 1 2 3
XX 5.00000000 +0 127.6000000 +0 0.0000000 +0 5 1 2
XX 5.00000000 +0 127.6000000 +0 0.0000000 +0 4 1 2
H 1.09719423 +1 107.9639230 +1 180.0000000 +0 4 1 5
H 1.09719423 +0 107.9639230 +0 180.0000000 +0 5 1 4
H 1.09386787 +1 54.3382872 +1 91.7773654 +1 4 7 1
H 1.09386787 +0 54.3382872 +0 -91.7773654 +0 4 7 1
H 1.09386787 +0 54.3382872 +0 -91.7773654 +0 5 6 1
H 1.09386787 +0 54.3382872 +0 91.7773654 +0 5 6 1