| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(n1c2ccc(cc2)[N+](=O)[O-])C)/C=C/3\C(=O)N(/C(=N/c4ccccc4)/S3)C5CCCCC5 |
| Molar mass | 500.18821 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.86975 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.554979 |
| InChI | InChI=1/C28H28N4O3S/c1-19-17-21(20(2)30(19)24-13-15-25(16-14-24)32(34)35)18-26-27(33)31(23-11-7-4-8-12-23)28(36-26)29-22-9-5-3-6-10-22/h3,5-6,9-10,13-18,23H,4,7-8,11-12H2,1-2H3/b26-18+,29-28? |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1915.852641 |
| Input SMILES | O=C1/C(=C\c2cc(n(c2C)c2ccc(cc2)[N+](=O)[O-])C)/S/C(=N\c2ccccc2)/N1C1CCCCC1 |
| Number of orbitals | 600 |
| Number of virtual orbitals | 468 |
| Standard InChI | InChI=1S/C28H28N4O3S/c1-19-17-21(20(2)30(19)24-13-15-25(16-14-24)32(34)35)18-26-27(33)31(23-11-7-4-8-12-23)28(36-26)29-22-9-5-3-6-10-22/h3,5-6,9-10,13-18,23H,4,7-8,11-12H2,1-2H3/b26-18+,29-28? |
| Total Energy | -1915.821941 |
| Entropy | 3.432567D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1915.820997 |
| Standard InChI Key | InChIKey=WFPUPCZSUQVBEA-ZQWONFHDSA-N |
| Final Isomeric SMILES | C[C]1[C](C=C(C)N1[C]2[CH][CH][C]([CH][CH]2)N([O])[O])\C=C/3SC(=N[C]4[CH][CH][CH][CH][CH]4)N(C5CCCCC5)C3=O |
| SMILES | O=C1/C(=C\[C]2[CH]=C(N([C]2C)[C]2[CH][CH][C]([CH][CH]2)[N]([O])[O])C)/S/C(=N\[C]2[CH][CH][CH][CH][CH]2)/N1C1CCCCC1 |
| Gibbs energy | -1915.923339 |
| Thermal correction to Energy | 0.585679 |
| Thermal correction to Enthalpy | 0.586623 |
| Thermal correction to Gibbs energy | 0.484281 |
