| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1)NS(=O)(=O)c2ccc3c(c2)[C@H]4C=CC[C@@H]4[C@H](N3)c5ccc(cc5)O |
| Molar mass | 448.14568 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.19712 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.482457 |
| InChI | InChI=1/C25H24N2O4S/c1-31-19-11-7-17(8-12-19)27-32(29,30)20-13-14-24-23(15-20)21-3-2-4-22(21)25(26-24)16-5-9-18(28)10-6-16/h2-3,5-15,21-22,25-28H,4H2,1H3/t21-,22-,25+/m0/s1 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1765.952606 |
| Input SMILES | COc1ccc(cc1)NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](N2)c1ccc(cc1)O |
| Number of orbitals | 532 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C25H24N2O4S/c1-31-19-11-7-17(8-12-19)27-32(29,30)20-13-14-24-23(15-20)21-3-2-4-22(21)25(26-24)16-5-9-18(28)10-6-16/h2-3,5-15,21-22,25-28H,4H2,1H3/t21-,22-,25+/m0/s1 |
| Total Energy | -1765.926767 |
| Entropy | 2.910884D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1765.925823 |
| Standard InChI Key | InChIKey=IIMVFJZFNJJDIX-WRALFONMSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)N[S](=O)(=O)[C]2[CH][CH][C]3N[C@H]([C]4[CH][CH][C](O)[CH][CH]4)[C@H]5CC=C[C@@H]5[C]3[CH]2 |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)NS(=O)(=O)[C]1[CH][CH][C]2[C]([CH]1)[C@H]1C=CC[C@@H]1[C@H](N2)[C]1[CH][CH][C]([CH][CH]1)O |
| Gibbs energy | -1766.012611 |
| Thermal correction to Energy | 0.508296 |
| Thermal correction to Enthalpy | 0.50924 |
| Thermal correction to Gibbs energy | 0.422451 |
