| 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)c5ccccc5O |
| Molar mass | 446.16641 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.20937 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.507209 |
| InChI | InChI=1/C26H26N2O3S/c1-16-10-11-18(14-17(16)2)28-32(30,31)19-12-13-24-23(15-19)20-7-5-8-21(20)26(27-24)22-6-3-4-9-25(22)29/h3-7,9-15,20-21,26-29H,8H2,1-2H3/t20-,21+,26-/m1/s1 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1730.114135 |
| Input SMILES | Oc1ccccc1[C@@H]1Nc2ccc(cc2[C@H]2[C@@H]1CC=C2)S(=O)(=O)Nc1ccc(c(c1)C)C |
| Number of orbitals | 536 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C26H26N2O3S/c1-16-10-11-18(14-17(16)2)28-32(30,31)19-12-13-24-23(15-19)20-7-5-8-21(20)26(27-24)22-6-3-4-9-25(22)29/h3-7,9-15,20-21,26-29H,8H2,1-2H3/t20-,21+,26-/m1/s1 |
| Total Energy | -1730.087898 |
| Entropy | 2.885930D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1730.086954 |
| Standard InChI Key | InChIKey=BDZOMWKXXJAJQJ-YZIHRLCOSA-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][CH][CH][C]4O)[C@H]5CC=C[C@H]5[C]3[CH]2 |
| SMILES | O[C]1[CH][CH][CH][CH][C]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]([C]([CH]1)C)C |
| Gibbs energy | -1730.172998 |
| Thermal correction to Energy | 0.533445 |
| Thermal correction to Enthalpy | 0.534389 |
| Thermal correction to Gibbs energy | 0.448346 |
