| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1)/N=C(/C(=c\2/n(c(=O)/c(=C\c3ccc(cc3)[N+](=O)[O-])/s2)c4ccccc4)/C#N)\[O-] |
| Molar mass | 497.09197 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.47027 |
| Number of basis functions | 578 |
| Zero Point Vibrational Energy | 0.413532 |
| InChI | InChI=1/C26H17N4O5S/c1-35-21-13-9-18(10-14-21)28-24(31)22(16-27)26-29(19-5-3-2-4-6-19)25(32)23(36-26)15-17-7-11-20(12-8-17)30(33)34/h2-15H,1H3/b23-15+,26-22- |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1983.571201 |
| Input SMILES | COc1ccc(cc1)/N=C(/C(=c/1\s/c(=C/c2ccc(cc2)[N+](=O)[O-])/c(=O)n1c1ccccc1)/C#N)\[O-] |
| Number of orbitals | 578 |
| Number of virtual orbitals | 449 |
| Standard InChI | InChI=1S/C26H17N4O5S/c1-35-21-13-9-18(10-14-21)28-24(31)22(16-27)26-29(19-5-3-2-4-6-19)25(32)23(36-26)15-17-7-11-20(12-8-17)30(33)34/h2-15H,1H3/b23-15+,26-22- |
| Total Energy | -1983.542138 |
| Entropy | 3.247728D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1983.541194 |
| Standard InChI Key | InChIKey=UODLDELUJSXGHV-UMIMOJHWSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[N][C]([O])\C(C#N)=C2/S/C(=C/[C]3[CH][CH][C]([CH][CH]3)N([O])[O])C(=O)N2[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[N][C]([O])/C(=c/1\s/c(=C/[C]2[CH][CH][C]([CH][CH]2)[N]([O])[O])/c(=O)n1[C]1[CH][CH][CH][CH][CH]1)/C#N |
| Gibbs energy | -1983.638025 |
| Thermal correction to Energy | 0.442595 |
| Thermal correction to Enthalpy | 0.443539 |
| Thermal correction to Gibbs energy | 0.346709 |
