| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1)C(=O)N/C(=C\c2ccc(cc2)[N+](=O)[O-])/C(=O)N[C@H](CCSC)C(=O)[O-] |
| Molar mass | 472.11785 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.24282 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.455996 |
| InChI | InChI=1/C22H22N3O7S/c1-32-17-9-5-15(6-10-17)20(26)24-19(13-14-3-7-16(8-4-14)25(30)31)21(27)23-18(22(28)29)11-12-33-2/h3-10,13,18H,11-12H2,1-2H3,(H,23,27)(H,24,26)/b19-13-/t18-/m1/s1/f/h23-24H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1930.31006 |
| Input SMILES | CSCC[C@H](C(=O)[O-])NC(=O)/C(=C/c1ccc(cc1)[N+](=O)[O-])/NC(=O)c1ccc(cc1)OC |
| Number of orbitals | 543 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C22H22N3O7S/c1-32-17-9-5-15(6-10-17)20(26)24-19(13-14-3-7-16(8-4-14)25(30)31)21(27)23-18(22(28)29)11-12-33-2/h3-10,13,18H,11-12H2,1-2H3,(H,23,27)(H,24,26)/b19-13-/t18-/m1/s1 |
| Total Energy | -1930.279786 |
| Entropy | 3.348046D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1930.278842 |
| Standard InChI Key | InChIKey=KNIBETJWGQNDIB-ZJYZBMPFSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)C(=O)NC(=C\[C]2[CH][CH][C]([CH][CH]2)N([O])[O])/C(=O)N[C@H](CCSC)[C]([O])[O] |
| SMILES | CSCC[C@H]([C]([O])[O])[NH][C](=O)/C(=C/[C]1[CH][CH][C]([CH][CH]1)[N]([O])[O])/NC(=O)[C]1[CH][CH][C]([CH][CH]1)OC |
| Gibbs energy | -1930.378664 |
| Thermal correction to Energy | 0.486269 |
| Thermal correction to Enthalpy | 0.487214 |
| Thermal correction to Gibbs energy | 0.387391 |
