| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)S(=O)(=O)C(=O)N[C@H](c1ccccc1)[C@@H](c2ccccc2O)C(=O)c3ccccc3O |
| Molar mass | 467.14026 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.74025 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.496133 |
| InChI | InChI=1/C25H25NO6S/c1-16(2)33(31,32)25(30)26-23(17-10-4-3-5-11-17)22(18-12-6-8-14-20(18)27)24(29)19-13-7-9-15-21(19)28/h3-16,22-23,27-28H,1-2H3,(H,26,30)/t22-,23-/m1/s1/f/h26H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1861.855236 |
| Input SMILES | Oc1ccccc1[C@@H](C(=O)c1ccccc1O)[C@@H](c1ccccc1)NC(=O)S(=O)(=O)C(C)C |
| Number of orbitals | 549 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C25H25NO6S/c1-16(2)33(31,32)25(30)26-23(17-10-4-3-5-11-17)22(18-12-6-8-14-20(18)27)24(29)19-13-7-9-15-21(19)28/h3-16,22-23,27-28H,1-2H3,(H,26,30)/t22-,23-/m1/s1 |
| Total Energy | -1861.826268 |
| Entropy | 3.164582D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1861.825323 |
| Standard InChI Key | InChIKey=BFAFIIRFXQNENK-DHIUTWEWSA-N |
| Final Isomeric SMILES | CC(C)[S]([O])(=O)C(=O)N[C@H]([C]1[CH][CH][CH][CH][CH]1)[C@@H]([C]2[CH][CH][CH][CH][C]2O)C(=O)[C]3[CH][CH][CH][CH][C]3O |
| SMILES | O[C]1[CH][CH][CH][CH][C]1[C@@H](C(=O)[C]1[CH][CH][CH][CH][C]1O)[C@@H]([C]1[CH][CH][CH][CH][CH]1)[NH][C](=O)[S@@]([O])(=O)C(C)C |
| Gibbs energy | -1861.919675 |
| Thermal correction to Energy | 0.525102 |
| Thermal correction to Enthalpy | 0.526046 |
| Thermal correction to Gibbs energy | 0.431694 |
