| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(ccc1OCc2cccc(c2)F)/C=N/NC(=O)CSc3ccc(cc3)Cl |
| Molar mass | 472.10237 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.56011 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.447216 |
| InChI | InChI=1/C24H22ClFN2O3S/c1-2-30-23-13-17(6-11-22(23)31-15-18-4-3-5-20(26)12-18)14-27-28-24(29)16-32-21-9-7-19(25)8-10-21/h3-14H,2,15-16H2,1H3,(H,28,29)/b27-14+/f/h28H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -2211.065778 |
| Input SMILES | CCOc1cc(/C=N/NC(=O)CSc2ccc(cc2)Cl)ccc1OCc1cccc(c1)F |
| Number of orbitals | 532 |
| Number of virtual orbitals | 409 |
| Standard InChI | InChI=1S/C24H22ClFN2O3S/c1-2-30-23-13-17(6-11-22(23)31-15-18-4-3-5-20(26)12-18)14-27-28-24(29)16-32-21-9-7-19(25)8-10-21/h3-14H,2,15-16H2,1H3,(H,28,29)/b27-14+ |
| Total Energy | -2211.036602 |
| Entropy | 3.365923D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2211.035658 |
| Standard InChI Key | InChIKey=KPJHEGVVUQTFRM-MZJWZYIUSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]([CH][CH][C]1OC[C]2[CH][CH][CH][C](F)[CH]2)\C=N\NC(=O)CS[C]3[CH][CH][C](Cl)[CH][CH]3 |
| SMILES | CCO[C]1[CH][C]([CH][CH][C]1OC[C]1[CH][CH][CH][C]([CH]1)F)/C=N/NC(=O)CS[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -2211.136013 |
| Thermal correction to Energy | 0.476393 |
| Thermal correction to Enthalpy | 0.477337 |
| Thermal correction to Gibbs energy | 0.376981 |
