| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1NC(=O)COC(=O)c2cc(ccc2O)NS(=O)(=O)c3cccs3)Cl |
| Molar mass | 496.01657 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.80583 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.383326 |
| InChI | InChI=1/C20H17ClN2O7S2/c1-29-17-7-4-12(21)9-15(17)22-18(25)11-30-20(26)14-10-13(5-6-16(14)24)23-32(27,28)19-3-2-8-31-19/h2-10,23-24H,11H2,1H3,(H,22,25)/f/h22H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2654.251105 |
| Input SMILES | COc1ccc(cc1NC(=O)COC(=O)c1cc(ccc1O)NS(=O)(=O)c1cccs1)Cl |
| Number of orbitals | 526 |
| Number of virtual orbitals | 398 |
| Standard InChI | InChI=1S/C20H17ClN2O7S2/c1-29-17-7-4-12(21)9-15(17)22-18(25)11-30-20(26)14-10-13(5-6-16(14)24)23-32(27,28)19-3-2-8-31-19/h2-10,23-24H,11H2,1H3,(H,22,25) |
| Total Energy | -2654.222985 |
| Entropy | 3.218011D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2654.22204 |
| Standard InChI Key | InChIKey=AWXMUXHOZCRKAN-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C](Cl)[CH][C]1NC(=O)COC(=O)[C]2[CH][C]([CH][CH][C]2O)N[S](=O)(=O)c3sccc3 |
| SMILES | CO[C]1[CH][CH][C]([CH][C]1NC(=O)COC(=O)[C]1[CH][C]([CH][CH][C]1O)NS(=O)(=O)C1=[CH][CH]=[CH]S1)Cl |
| Gibbs energy | -2654.317985 |
| Thermal correction to Energy | 0.411446 |
| Thermal correction to Enthalpy | 0.412391 |
| Thermal correction to Gibbs energy | 0.316446 |
