| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c2c(=O)cc([nH]c2n(n1)[C@@H]3CCS(=O)(=O)C3)COC(=O)c4c(c5ccccc5s4)Cl |
| Molar mass | 491.03764 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.21072 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.399561 |
| InChI | InChI=1/C21H18ClN3O5S2/c1-11-17-15(26)8-12(23-20(17)25(24-11)13-6-7-32(28,29)10-13)9-30-21(27)19-18(22)14-4-2-3-5-16(14)31-19/h2-5,8,13H,6-7,9-10H2,1H3,(H,23,26)/t13-/m1/s1/f/h23H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2597.412131 |
| Input SMILES | O=C(c1sc2c(c1Cl)cccc2)OCc1cc(=O)c2c([nH]1)n(nc2C)[C@@H]1CCS(=O)(=O)C1 |
| Number of orbitals | 528 |
| Number of virtual orbitals | 401 |
| Standard InChI | InChI=1S/C21H18ClN3O5S2/c1-11-17-15(26)8-12(23-20(17)25(24-11)13-6-7-32(28,29)10-13)9-30-21(27)19-18(22)14-4-2-3-5-16(14)31-19/h2-5,8,13H,6-7,9-10H2,1H3,(H,23,26)/t13-/m1/s1 |
| Total Energy | -2597.384902 |
| Entropy | 3.087339D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2597.383958 |
| Standard InChI Key | InChIKey=QOHSEWMXHIBBGF-CYBMUJFWSA-N |
| Final Isomeric SMILES | C[C]1[N]N([C]2NC(=CC(=O)[C]12)COC(=O)C3=C(Cl)[C]4[CH][CH][CH][CH][C]4S3)[C@@H]5CC[S]([O])(=O)C5 |
| SMILES | O=C(C1=[C]([C]2[C]([CH][CH][CH][CH]2)S1)Cl)OCC1=CC(=O)[C]2[C](N1)[N@]([N][C]2C)[C@@H]1CC[S@@](=O)([O])C1 |
| Gibbs energy | -2597.476007 |
| Thermal correction to Energy | 0.426789 |
| Thermal correction to Enthalpy | 0.427734 |
| Thermal correction to Gibbs energy | 0.335684 |
