| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)Cn2c3ccccc3c4c2nc(nn4)N/N=C\c5cccc(c5[O-])[N+](=O)[O-] |
| Molar mass | 438.13146 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.02076 |
| Number of basis functions | 527 |
| Zero Point Vibrational Energy | 0.392108 |
| InChI | InChI=1/C23H16N7O3/c31-21-16(9-6-12-19(21)30(32)33)13-24-27-23-25-22-20(26-28-23)17-10-4-5-11-18(17)29(22)14-15-7-2-1-3-8-15/h1-13H,14H2,(H,25,27,28)/f/h27H |
| Number of occupied orbitals | 114 |
| Energy at 0K | -1485.48797 |
| Input SMILES | [O-][N+](=O)c1cccc(c1[O-])/C=N\Nc1nnc2c(n1)n(Cc1ccccc1)c1c2cccc1 |
| Number of orbitals | 527 |
| Number of virtual orbitals | 413 |
| Standard InChI | InChI=1S/C23H16N7O3/c31-21-16(9-6-12-19(21)30(32)33)13-24-27-23-25-22-20(26-28-23)17-10-4-5-11-18(17)29(22)14-15-7-2-1-3-8-15/h1-13H,14H2,(H,25,27,28) |
| Total Energy | -1485.46375 |
| Entropy | 2.879088D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1485.462806 |
| Standard InChI Key | InChIKey=BXYZESDYWAUNGM-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][CH][C](\C=N/N[C]2[N][N][C]3[C]4[CH][CH][CH][CH][C]4N(C[C]5[CH][CH][CH][CH][CH]5)[C]3[N]2)C1=O |
| SMILES | [O][N]([O])[C]1[CH][CH][CH][C]([C]1=O)/C=N\N[C]1[N][N][C]2[C]([N]1)N(C[C]1[CH][CH][CH][CH][CH]1)[C]1[C]2[CH][CH][CH][CH]1 |
| Gibbs energy | -1485.548646 |
| Thermal correction to Energy | 0.416327 |
| Thermal correction to Enthalpy | 0.417271 |
| Thermal correction to Gibbs energy | 0.331431 |
