PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
dimethyl sulfoxide
2127 Dimethyl sulfoxide
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ΔHf: -36.1 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 4.0 Debye, REF: A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
I.P.: 9.0 eV, REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
SYMMETRY PM7
Dimethyl sulfoxide
H=-36.09 HR=C&P1970 I=9.01 IR=LLNBS82 D=3.96 DR=MCC1974
S 0.00180881 +1 -0.02918757 +1 0.02721356 +1
C -1.37863346 +1 1.16770147 +1 0.00358074 +1
C 1.38123120 +1 1.16895283 +1 0.00404333 +1
O 0.00182800 +1 -0.62813319 +1 1.38227227 +1
H -2.32954490 +1 0.62511347 +1 -0.01602516 +1
H 2.33252851 +1 0.62698354 +1 -0.01548393 +1
H -1.40063886 +1 1.80172704 +1 0.89441250 +1
H -1.33281729 +1 1.80960899 +1 -0.87631595 +1
H 1.33504315 +1 1.81096305 +1 -0.87561039 +1
H 1.40259595 +1 1.80277850 +1 0.89503958 +1