| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)[C@@H]2[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3c5cc(ccc5N2)C(=O)NCCSCc6ccco6 |
| Molar mass | 458.2028 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.04746 |
| Number of basis functions | 559 |
| Zero Point Vibrational Energy | 0.568551 |
| InChI | InChI=1/C28H30N2O2S/c31-28(29-12-14-33-17-22-7-4-13-32-22)21-10-11-24-23(16-21)25-19-8-9-20(15-19)26(25)27(30-24)18-5-2-1-3-6-18/h1-7,10-11,13,16,19-20,25-27,30H,8-9,12,14-15,17H2,(H,29,31)/t19-,20+,25+,26-,27+/m0/s1/f/h29H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1733.334378 |
| Input SMILES | O=C(c1ccc2c(c1)[C@H]1[C@H]3CC[C@@H]([C@@H]1[C@H](N2)c1ccccc1)C3)NCCSCc1ccco1 |
| Number of orbitals | 559 |
| Number of virtual orbitals | 437 |
| Standard InChI | InChI=1S/C28H30N2O2S/c31-28(29-12-14-33-17-22-7-4-13-32-22)21-10-11-24-23(16-21)25-19-8-9-20(15-19)26(25)27(30-24)18-5-2-1-3-6-18/h1-7,10-11,13,16,19-20,25-27,30H,8-9,12,14-15,17H2,(H,29,31)/t19-,20+,25+,26-,27+/m0/s1 |
| Total Energy | -1733.307413 |
| Entropy | 3.081771D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1733.306468 |
| Standard InChI Key | InChIKey=JLLKLVVDFGXQDI-LBANBBHTSA-N |
| Final Isomeric SMILES | O=C(NCCSCc1occc1)[C]2[CH][CH][C]3N[C@H]([C]4[CH][CH][CH][CH][CH]4)[C@H]5[C@@H]6CC[C@@H](C6)[C@@H]5[C]3[CH]2 |
| SMILES | O=C([C]1[CH][CH][C]2[C]([CH]1)[C@H]1[C@H]3CC[C@@H]([C@@H]1[C@H](N2)[C]1[CH][CH][CH][CH][CH]1)C3)NCCSCC1=[CH][CH]=CO1 |
| Gibbs energy | -1733.398351 |
| Thermal correction to Energy | 0.595517 |
| Thermal correction to Enthalpy | 0.596461 |
| Thermal correction to Gibbs energy | 0.504579 |
