| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1Cl)NC(=O)C[C@H]2C(=O)N(/C(=N/c3cccc4c3cccc4)/S2)C[C@H]5CCCO5 |
| Molar mass | 523.13326 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.32038 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.529199 |
| InChI | InChI=1/C27H26ClN3O4S/c1-34-23-12-11-18(14-21(23)28)29-25(32)15-24-26(33)31(16-19-8-5-13-35-19)27(36-24)30-22-10-4-7-17-6-2-3-9-20(17)22/h2-4,6-7,9-12,14,19,24H,5,8,13,15-16H2,1H3,(H,29,32)/t19-,24+/m1/s1/f/h29H |
| Number of occupied orbitals | 137 |
| Energy at 0K | -2356.883065 |
| Input SMILES | COc1ccc(cc1Cl)NC(=O)C[C@@H]1S/C(=N\c2cccc3c2cccc3)/N(C1=O)C[C@H]1CCCO1 |
| Number of orbitals | 600 |
| Number of virtual orbitals | 463 |
| Standard InChI | InChI=1S/C27H26ClN3O4S/c1-34-23-12-11-18(14-21(23)28)29-25(32)15-24-26(33)31(16-19-8-5-13-35-19)27(36-24)30-22-10-4-7-17-6-2-3-9-20(17)22/h2-4,6-7,9-12,14,19,24H,5,8,13,15-16H2,1H3,(H,29,32)/t19-,24+/m1/s1 |
| Total Energy | -2356.852531 |
| Entropy | 3.407714D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2356.851587 |
| Standard InChI Key | InChIKey=ZZVRZVXKPJVEQO-DVECYGJZSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1Cl)NC(=O)C[C@@H]2SC(=N[C]3[CH]C=C[C]4C=CC=C[C]34)N(C[C@H]5CCCO5)C2=O |
| SMILES | CO[C]1[CH][CH][C]([CH][C]1Cl)NC(=O)C[C@@H]1S/C(=N\[C]2[CH][CH]=[CH][C]3[C]2[CH]=[CH][CH]=[CH]3)/N(C1=O)C[C@H]1CCCO1 |
| Gibbs energy | -2356.953188 |
| Thermal correction to Energy | 0.559733 |
| Thermal correction to Enthalpy | 0.560677 |
| Thermal correction to Gibbs energy | 0.459076 |
