| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ncn(n1)C/C(=N/c2[nH]ncn2)/[O-] |
| Molar mass | 192.06338 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.34462 |
| Number of basis functions | 222 |
| Zero Point Vibrational Energy | 0.154995 |
| InChI | InChI=1/C6H6N7O/c14-5(1-13-4-7-2-10-13)11-6-8-3-9-12-6/h2-4H,1H2,(H,8,11,12,14)/f/h12H |
| Number of occupied orbitals | 50 |
| Energy at 0K | -686.563768 |
| Input SMILES | [O-]/C(=N\c1[nH]ncn1)/Cn1ncnc1 |
| Number of orbitals | 222 |
| Number of virtual orbitals | 172 |
| Standard InChI | InChI=1S/C6H6N7O/c14-5(1-13-4-7-2-10-13)11-6-8-3-9-12-6/h2-4H,1H2,(H,8,11,12,14) |
| Total Energy | -686.553076 |
| Entropy | 1.747443D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -686.552132 |
| Standard InChI Key | InChIKey=MPPIDFWSRYYDGD-UHFFFAOYSA-N |
| Final Isomeric SMILES | O=C(CN1[CH][N][CH][N]1)[N][C]2[N][CH][N]N2 |
| SMILES | O=[C]([N][C]1[N][CH][N]N1)C[N]1[CH][N][CH][N]1 |
| Gibbs energy | -686.604232 |
| Thermal correction to Energy | 0.165686 |
| Thermal correction to Enthalpy | 0.16663 |
| Thermal correction to Gibbs energy | 0.11453 |
