| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1C)NS(=O)(=O)c2ccc3c(c2)[C@@H]4C=CC[C@H]4[C@@H](N3)c5ccc(cc5O)O |
| Molar mass | 462.16133 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.16284 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.511277 |
| InChI | InChI=1/C26H26N2O4S/c1-15-6-7-17(12-16(15)2)28-33(31,32)19-9-11-24-23(14-19)20-4-3-5-21(20)26(27-24)22-10-8-18(29)13-25(22)30/h3-4,6-14,20-21,26-30H,5H2,1-2H3/t20-,21-,26-/m1/s1 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1804.97291 |
| Input SMILES | Oc1ccc(c(c1)O)[C@@H]1Nc2ccc(cc2[C@H]2[C@H]1CC=C2)S(=O)(=O)Nc1ccc(c(c1)C)C |
| Number of orbitals | 551 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C26H26N2O4S/c1-15-6-7-17(12-16(15)2)28-33(31,32)19-9-11-24-23(14-19)20-4-3-5-21(20)26(27-24)22-10-8-18(29)13-25(22)30/h3-4,6-14,20-21,26-30H,5H2,1-2H3/t20-,21-,26-/m1/s1 |
| Total Energy | -1804.945298 |
| Entropy | 3.017273D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1804.944353 |
| Standard InChI Key | InChIKey=IVNUSGDTJOXDPD-IPVFLDMMSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][C]1C)N[S](=O)(=O)[C]2[CH][CH][C]3N[C@@H]([C]4[CH][CH][C](O)[CH][C]4O)[C@@H]5CC=C[C@H]5[C]3[CH]2 |
| SMILES | O[C]1[CH][CH][C]([C]([CH]1)O)[C@@H]1N[C]2[CH][CH][C]([CH][C]2[C@H]2[C@H]1CC=C2)S(=O)(=O)N[C]1[CH][CH][C]([C]([CH]1)C)C |
| Gibbs energy | -1805.034313 |
| Thermal correction to Energy | 0.538889 |
| Thermal correction to Enthalpy | 0.539833 |
| Thermal correction to Gibbs energy | 0.449873 |
