| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccccc1N2C(=O)[C@H](SC2=O)CC(=O)Nc3cc(ccc3O)Cl |
| Molar mass | 420.05467 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.69699 |
| Number of basis functions | 462 |
| Zero Point Vibrational Energy | 0.364179 |
| InChI | InChI=1/C19H17ClN2O5S/c1-2-27-15-6-4-3-5-13(15)22-18(25)16(28-19(22)26)10-17(24)21-12-9-11(20)7-8-14(12)23/h3-9,16,23H,2,10H2,1H3,(H,21,24)/t16-/m1/s1/f/h21H |
| Number of occupied orbitals | 109 |
| Energy at 0K | -2069.288329 |
| Input SMILES | CCOc1ccccc1N1C(=O)S[C@@H](C1=O)CC(=O)Nc1cc(Cl)ccc1O |
| Number of orbitals | 462 |
| Number of virtual orbitals | 353 |
| Standard InChI | InChI=1S/C19H17ClN2O5S/c1-2-27-15-6-4-3-5-13(15)22-18(25)16(28-19(22)26)10-17(24)21-12-9-11(20)7-8-14(12)23/h3-9,16,23H,2,10H2,1H3,(H,21,24)/t16-/m1/s1 |
| Total Energy | -2069.263577 |
| Entropy | 2.895757D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2069.262633 |
| Standard InChI Key | InChIKey=MLXPULSGEYGTHA-MRXNPFEDSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][CH][CH][C]1N2C(=O)S[C@H](CC(=O)N[C]3[CH][C](Cl)[CH][CH][C]3O)C2=O |
| SMILES | CCO[C]1[CH][CH][CH][CH][C]1N1C(=O)S[C@@H](C1=O)CC(=O)N[C]1[CH][C]([CH][CH][C]1O)Cl |
| Gibbs energy | -2069.34897 |
| Thermal correction to Energy | 0.388931 |
| Thermal correction to Enthalpy | 0.389875 |
| Thermal correction to Gibbs energy | 0.303537 |
