| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(cc1C)O)c2c3c([nH]n2)C(=O)N([C@@H]3c4ccc(cc4)O)[C@H]5CCS(=O)(=O)C5 |
| Molar mass | 453.13584 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.92501 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.468236 |
| InChI | InChI=1/C23H23N3O5S/c1-12-9-17(18(28)10-13(12)2)20-19-21(25-24-20)23(29)26(15-7-8-32(30,31)11-15)22(19)14-3-5-16(27)6-4-14/h3-6,9-10,15,22,27-28H,7-8,11H2,1-2H3,(H,24,25)/t15-,22+/m0/s1/f/h25H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1818.979586 |
| Input SMILES | Oc1ccc(cc1)[C@H]1N([C@H]2CCS(=O)(=O)C2)C(=O)c2c1c(n[nH]2)c1cc(C)c(cc1O)C |
| Number of orbitals | 530 |
| Number of virtual orbitals | 411 |
| Standard InChI | InChI=1S/C23H23N3O5S/c1-12-9-17(18(28)10-13(12)2)20-19-21(25-24-20)23(29)26(15-7-8-32(30,31)11-15)22(19)14-3-5-16(27)6-4-14/h3-6,9-10,15,22,27-28H,7-8,11H2,1-2H3,(H,24,25)/t15-,22+/m0/s1 |
| Total Energy | -1818.952576 |
| Entropy | 2.960288D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1818.951632 |
| Standard InChI Key | InChIKey=MFEQYKCFJMHOIJ-OYHNWAKOSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](O)[C]([CH][C]1C)[C]2[N]N[C]3[C]2[C@@H]([C]4[CH][CH][C](O)[CH][CH]4)N([C@H]5CC[S]([O])(=O)C5)C3=O |
| SMILES | O=C1[C]2[C]([C]([N][NH]2)[C]2[CH][C]([C]([CH][C]2O)C)C)[C@H](N1[C@H]1CC[S@](=O)([O])C1)[C]1[CH][CH][C]([CH][CH]1)O |
| Gibbs energy | -1819.039893 |
| Thermal correction to Energy | 0.495245 |
| Thermal correction to Enthalpy | 0.496189 |
| Thermal correction to Gibbs energy | 0.407928 |
