Accuracy

pyrazine-1,4-dioxide   1285 Pyrazine-1,4-dioxide

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    #  Species Formula
  1275 2-NitroadamantaneC10H15NO2
  1276 Phenol, 2-[(phenylimino)methyl]-, N-oxideC13H11NO2
  1277 Benzenamine, N-[(4-methoxyphenyl)methylene]-, N-oxideC14H13NO2
  1278 N-(3-Phenoxy-2-hydroxypropyl)anilineC15H17NO2
  1279 NH2-NO2 (Geo)H2N2O2
  1280 OxalamideC2H4N2O2
  1281 HCONH2-HCONH2 (Geo)C2H6N2O2
  1282 N-NitrodimethylamineC2H6N2O2
  1283 Acetyl-ureaC3H6N2O2
  1284 PropanediamideC3H6N2O2
  1285 Pyrazine-1,4-dioxide C4H4N2O2
  1286 UracilC4H4N2O2
  1287 ThymineC5H6N2O2
  1288 m-NitroanilineC6H6N2O2
  1289 p-NitroanilineC6H6N2O2
  1290 LysineC6H14N2O2
  1291 IsophthalamideC8H8N2O2
  1292 TeraphthalamideC8H8N2O2
  1293 N,N-Dimethyl-m-nitroanilineC8H10N2O2
  1294 N,N-Dimethyl-p-nitroanilineC8H10N2O2
  1295 TryptophanC11H12N2O2


ΔHf: 36.3 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
Pyrazine-1,4-dioxide
 H=36.3 HR=NIST
  N     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.37490684 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.38774933 +1  120.7199286 +1    0.0000000 +0     2     1     0
  N     1.37480392 +1  120.7782807 +1    0.0339454 +1     3     2     1
  C     1.37551843 +1  118.4979044 +1    0.0141086 +1     4     3     2
  C     1.37547713 +1  118.5139581 +1    0.0096164 +1     1     2     3
  O     1.24549226 +1  120.7582745 +1  179.9997603 +1     1     2     3
  O     1.24549163 +1  120.7724553 +1  179.9989389 +1     4     3     2
  H     1.09658400 +1  117.4532593 +1 -179.9981860 +1     2     1     6
  H     1.09668310 +1  121.7558758 +1 -179.9986529 +1     3     2     1
  H     1.09669559 +1  117.3757072 +1  179.9955875 +1     5     4     3
  H     1.09670811 +1  117.3690359 +1  179.9939002 +1     6     1     2