PM7 Accuracy

barbituric acid   1352 Barbituric acid

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    #  Species Formula
  1342 Ethyl nitrateC2H5NO3
  1343 SerineC3H7NO3
  1344 2-NitrofuranC4H3NO3
  1345 ThreonineC4H9NO3
  1346 m-NitrophenolC6H5NO3
  1347 o-NitrophenolC6H5NO3
  1348 p-NitrophenolC6H5NO3
  1349 TyrosineC9H11NO3
  1350 Dinitrogen trioxideN2O3
  1351 Dinitrogen trioxide (Geo)N2O3
  1352 Barbituric acid C4H4N2O3
  1353 AsparagineC4H8N2O3
  1354 GLY-GLYC4H8N2O3
  1355 GlutamineC5H10N2O3
  1356 ALA-ALAC6H12N2O3
  1357 8-Hydroxy-5-nitroquinolineC9H6N2O3
  1358 Pro-pro (Geo)C10H16N2O3
  1359 PRO-PROC10H16N2O3
  1360 Val-val (Geo)C10H20N2O3
  1361 VAL-VALC10H20N2O3
  1362 Ile-ile (Geo)C12H24N2O3


DHf: -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