| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1)[C@H]2c3c([nH]c(=O)s3)S[C@H]([C@@H]2C(=O)c4cccc5c4CCCC5)C(=O)[O-] |
| Molar mass | 480.09394 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.69725 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.458854 |
| InChI | InChI=1/C25H22NO5S2/c1-31-15-11-9-14(10-12-15)18-19(22(24(28)29)32-23-21(18)33-25(30)26-23)20(27)17-8-4-6-13-5-2-3-7-16(13)17/h4,6,8-12,18-19,22H,2-3,5,7H2,1H3,(H,26,30)/t18-,19+,22-/m1/s1/f/h26H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2182.913183 |
| Input SMILES | COc1ccc(cc1)[C@@H]1[C@H]([C@@H](Sc2c1sc(=O)[nH]2)C(=O)[O-])C(=O)c1cccc2c1CCCC2 |
| Number of orbitals | 547 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C25H22NO5S2/c1-31-15-11-9-14(10-12-15)18-19(22(24(28)29)32-23-21(18)33-25(30)26-23)20(27)17-8-4-6-13-5-2-3-7-16(13)17/h4,6,8-12,18-19,22H,2-3,5,7H2,1H3,(H,26,30)/t18-,19+,22-/m1/s1 |
| Total Energy | -2182.885977 |
| Entropy | 2.966628D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2182.885033 |
| Standard InChI Key | InChIKey=VTHOICLSRWCHPV-XQBPLPMBSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C@@H]2[C@H]([C@@H](SC3=C2SC(=O)N3)[C]([O])[O])C(=O)[C]4[CH][CH][CH][C]5CCCC[C]45 |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C@H]1c2sc(=O)[nH]c2S[C@H]([C@@H]1C(=O)[C]1[CH][CH][CH][C]2[C]1CCCC2)[C]([O])[O] |
| Gibbs energy | -2182.973483 |
| Thermal correction to Energy | 0.486061 |
| Thermal correction to Enthalpy | 0.487005 |
| Thermal correction to Gibbs energy | 0.398555 |
