| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccccc1N2C(=O)/C(=C\c3ccc(c(c3)OCC)O[C@@H](C)C(=O)[O-])/SC2=S |
| Molar mass | 472.08886 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.47709 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.445056 |
| InChI | InChI=1/C23H23NO6S2/c1-4-28-17-9-7-6-8-16(17)24-21(25)20(32-23(24)31)13-15-10-11-18(19(12-15)29-5-2)30-14(3)22(26)27/h6-14,31H,4-5H2,1-3H3/t14-/m0/s1 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2182.004287 |
| Input SMILES | CCOc1cc(ccc1O[C@H](C(=O)[O-])C)/C=C\1/SC(=S)N(C1=O)c1ccccc1OCC |
| Number of orbitals | 532 |
| Number of virtual orbitals | 408 |
| Standard InChI | InChI=1S/C23H23NO6S2/c1-4-28-17-9-7-6-8-16(17)24-21(25)20(32-23(24)31)13-15-10-11-18(19(12-15)29-5-2)30-14(3)22(26)27/h6-14,31H,4-5H2,1-3H3/t14-/m0/s1 |
| Total Energy | -2181.974777 |
| Entropy | 3.263391D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2181.973833 |
| Standard InChI Key | InChIKey=FTQIYDMFCXYVPB-AWEZNQCLSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][CH][CH][C]1N2[C](S)SC(=C[C]3[CH][CH][C](O[C@@H](C)[C]([O])[O])[C]([CH]3)OCC)C2=O |
| SMILES | CCO[C]1[CH][C]([CH][CH][C]1O[C@H]([C]([O])[O])C)[CH]=C\1/S[C]([N](C1=O)[C]1[CH][CH][CH][CH][C]1OCC)S |
| Gibbs energy | -2182.071131 |
| Thermal correction to Energy | 0.474566 |
| Thermal correction to Enthalpy | 0.47551 |
| Thermal correction to Gibbs energy | 0.378212 |
