PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
thiophene
2079 Thiophene
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ΔHf: 27.6 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 0.5 Debye, REF: A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
I.P.: 8.9 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).
PM7
Thiophene
I=8.95 D=0.53 H=27.6 HR=C&P1970 IR=RDSH1977 DR=MCC1974
S 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.73876681 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.73893611 +1 92.5426117 +1 0.0000000 +0 1 2 0
C 1.36330811 +1 110.5137042 +1 0.0000000 +0 2 1 3
C 1.36359076 +1 110.5302219 +1 0.0000000 +0 3 1 2
H 1.07401793 +1 121.9401547 +1 180.0000000 +0 2 1 3
H 1.07401875 +1 121.9484020 +1 180.0000000 +0 3 1 2
H 1.07930515 +1 121.6372910 +1 180.0000000 +0 4 5 1
H 1.07934993 +1 121.6263142 +1 180.0000000 +0 5 4 1