PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
barbituric acid
1351 Barbituric acid
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ΔHf: -121.8 kcal/mol, REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
PM7
Barbituric acid
H=-121.8 HR=NIST
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 1.40487943 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.40343872 +1 125.0643577 +1 0.0000000 +0 2 1 0
C 1.50100706 +1 117.8968221 +1 -0.0804172 +1 3 2 1
C 1.49984962 +1 117.2550844 +1 0.0728748 +1 4 3 2
N 1.40463021 +1 116.8172064 +1 -0.0224008 +1 1 2 3
O 1.20803010 +1 121.5871086 +1 -179.9986282 +1 1 2 3
O 1.20577288 +1 118.6630096 +1 179.9654485 +1 3 2 1
O 1.20587094 +1 123.5542487 +1 179.9014069 +1 5 4 3
H 1.02701600 +1 116.6647226 +1 179.9745038 +1 2 1 6
H 1.12309597 +1 108.8911963 +1 -124.2176016 +1 4 3 2
H 1.12311901 +1 108.9025176 +1 124.4510511 +1 4 3 2
H 1.02673295 +1 116.7700035 +1 -179.9762884 +1 6 1 2