| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)C)NS(=O)(=O)c2ccc3c(c2)[C@H]4C=CC[C@H]4[C@@H](N3)c5ccc(cc5)O |
| Molar mass | 446.16641 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.18705 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.506898 |
| InChI | InChI=1/C26H26N2O3S/c1-16-6-12-24(17(2)14-16)28-32(30,31)20-11-13-25-23(15-20)21-4-3-5-22(21)26(27-25)18-7-9-19(29)10-8-18/h3-4,6-15,21-22,26-29H,5H2,1-2H3/t21-,22+,26-/m0/s1 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1730.125306 |
| Input SMILES | Oc1ccc(cc1)[C@@H]1Nc2ccc(cc2[C@@H]2[C@H]1CC=C2)S(=O)(=O)Nc1ccc(cc1C)C |
| Number of orbitals | 536 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C26H26N2O3S/c1-16-6-12-24(17(2)14-16)28-32(30,31)20-11-13-25-23(15-20)21-4-3-5-22(21)26(27-25)18-7-9-19(29)10-8-18/h3-4,6-15,21-22,26-29H,5H2,1-2H3/t21-,22+,26-/m0/s1 |
| Total Energy | -1730.098807 |
| Entropy | 2.960255D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1730.097862 |
| Standard InChI Key | InChIKey=XISXPGFXUZVRTM-VRUMLPLGSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C](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)[C](C)[CH]1 |
| SMILES | O[C]1[CH][CH][C]([CH][CH]1)[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]([CH][C]1C)C |
| Gibbs energy | -1730.186122 |
| Thermal correction to Energy | 0.533397 |
| Thermal correction to Enthalpy | 0.534341 |
| Thermal correction to Gibbs energy | 0.446081 |
