| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(c1ccccc1)S(=O)(=O)c2ccc3c(c2)[C@H]4C=CC[C@@H]4[C@@H](N3)c5ccc(cc5)SC |
| Molar mass | 462.14357 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.14869 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.504092 |
| InChI | InChI=1/C26H26N2O2S2/c1-28(19-7-4-3-5-8-19)32(29,30)21-15-16-25-24(17-21)22-9-6-10-23(22)26(27-25)18-11-13-20(31-2)14-12-18/h3-9,11-17,22-23,26-27H,10H2,1-2H3/t22-,23-,26-/m0/s1 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -2052.759888 |
| Input SMILES | CSc1ccc(cc1)[C@@H]1Nc2ccc(cc2[C@@H]2[C@@H]1CC=C2)S(=O)(=O)N(c1ccccc1)C |
| Number of orbitals | 540 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C26H26N2O2S2/c1-28(19-7-4-3-5-8-19)32(29,30)21-15-16-25-24(17-21)22-9-6-10-23(22)26(27-25)18-11-13-20(31-2)14-12-18/h3-9,11-17,22-23,26-27H,10H2,1-2H3/t22-,23-,26-/m0/s1 |
| Total Energy | -2052.733126 |
| Entropy | 2.986349D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2052.732182 |
| Standard InChI Key | InChIKey=WOAJAXPOXUEENC-FXSPECFOSA-N |
| Final Isomeric SMILES | CS[C]1[CH][CH][C]([CH][CH]1)[C@@H]2N[C]3[CH][CH][C]([CH][C]3[C@H]4C=CC[C@H]24)[S]([O])(=O)N(C)[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | CS[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][CH][CH][CH]1)C |
| Gibbs energy | -2052.82122 |
| Thermal correction to Energy | 0.530854 |
| Thermal correction to Enthalpy | 0.531798 |
| Thermal correction to Gibbs energy | 0.442761 |
