| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)S(=O)(=O)N/[NH+]=c/2\c(cc3ccc(cc3o2)O)C(=O)Nc4cccc(c4)C |
| Molar mass | 484.28452 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.22844 |
| Number of basis functions | 583 |
| Zero Point Vibrational Energy | 0.714425 |
| InChI | InChI=1/C24H42N3O5S/c1-15-6-10-20(11-7-15)33(30,31)27-26-24-21(13-17-8-9-19(28)14-22(17)32-24)23(29)25-18-5-3-4-16(2)12-18/h15-22,26-28H,3-14H2,1-2H3,(H,25,29)/t15-,16-,17-,18-,19-,20-,21-,22+/m0/s1/f/h25H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1867.507186 |
| Input SMILES | Cc1ccc(cc1)S(=O)(=O)N/[NH+]=c\1/oc2cc(O)ccc2cc1C(=O)Nc1cccc(c1)C |
| Number of orbitals | 583 |
| Number of virtual orbitals | 452 |
| Standard InChI | InChI=1S/C24H42N3O5S/c1-15-6-10-20(11-7-15)33(30,31)27-26-24-21(13-17-8-9-19(28)14-22(17)32-24)23(29)25-18-5-3-4-16(2)12-18/h15-22,26-28H,3-14H2,1-2H3,(H,25,29)/t15-,16-,17-,18-,19-,20-,21-,22+/m0/s1 |
| Total Energy | -1867.475934 |
| Entropy | 3.319873D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1867.47499 |
| Standard InChI Key | InChIKey=BOCFUPBLXSQKLT-HSZHAZPASA-N |
| Final Isomeric SMILES | C[C@@H]1CC[C@H](CC1)[S]([O])(=O)NN[C]2O[C@@H]3C[C@@H](O)CC[C@H]3C[C@H]2C(=O)N[C@H]4CCC[C@H](C)C4 |
| SMILES | O[C@H]1CC[C@@H]2[C@@H](C1)[O][C]([NH]N[S@]([O])(=O)[C@@H]1CC[C@H](CC1)C)[C@@H](C2)[C]([NH][C@H]1CCC[C@@H](C1)C)=O |
| Gibbs energy | -1867.573972 |
| Thermal correction to Energy | 0.745677 |
| Thermal correction to Enthalpy | 0.746621 |
| Thermal correction to Gibbs energy | 0.647638 |
