| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(sc1)S(=O)(=O)[C@H](CNS(=O)(=O)c2ccc(s2)Cl)c3ccc4c(c3)OCO4 |
| Molar mass | 490.93925 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.731 |
| Number of basis functions | 483 |
| Zero Point Vibrational Energy | 0.322291 |
| InChI | InChI=1/C17H14ClNO6S4/c18-15-5-6-17(27-15)29(22,23)19-9-14(28(20,21)16-2-1-7-26-16)11-3-4-12-13(8-11)25-10-24-12/h1-8,14,19H,9-10H2/t14-/m1/s1 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -3204.517366 |
| Input SMILES | Clc1ccc(s1)S(=O)(=O)NC[C@@H](S(=O)(=O)c1cccs1)c1ccc2c(c1)OCO2 |
| Number of orbitals | 483 |
| Number of virtual orbitals | 357 |
| Standard InChI | InChI=1S/C17H14ClNO6S4/c18-15-5-6-17(27-15)29(22,23)19-9-14(28(20,21)16-2-1-7-26-16)11-3-4-12-13(8-11)25-10-24-12/h1-8,14,19H,9-10H2/t14-/m1/s1 |
| Total Energy | -3204.492308 |
| Entropy | 2.924434D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3204.491364 |
| Standard InChI Key | InChIKey=QDPFWZNOMYLSFX-CQSZACIVSA-N |
| Final Isomeric SMILES | [O][S]([O])([C@H](CN[S](=O)(=O)c1sc(Cl)cc1)[C]2[CH][CH][C]3OCO[C]3[CH]2)c4sccc4 |
| SMILES | ClC1=[CH][CH]=C(S1)S(=O)(=O)NC[C@@H]([S]([O])([O])C1=[CH][CH]=[CH]S1)[C]1[CH][CH][C]2[C]([CH]1)OCO2 |
| Gibbs energy | -3204.578556 |
| Thermal correction to Energy | 0.347348 |
| Thermal correction to Enthalpy | 0.348292 |
| Thermal correction to Gibbs energy | 0.261101 |
