| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc2c(cc1Cl)c(=O)cc(o2)C(=O)Nc3c(c4c(s3)CCC4)C(=O)NC[C@H]5CCCO5 |
| Molar mass | 486.10162 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.64092 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.47313 |
| InChI | InChI=1/C24H23ClN2O5S/c1-12-8-18-15(9-16(12)25)17(28)10-19(32-18)22(29)27-24-21(14-5-2-6-20(14)33-24)23(30)26-11-13-4-3-7-31-13/h8-10,13H,2-7,11H2,1H3,(H,26,30)(H,27,29)/t13-/m1/s1/f/h26-27H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2261.999836 |
| Input SMILES | O=C(c1cc(=O)c2c(o1)cc(c(c2)Cl)C)Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCC2 |
| Number of orbitals | 549 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C24H23ClN2O5S/c1-12-8-18-15(9-16(12)25)17(28)10-19(32-18)22(29)27-24-21(14-5-2-6-20(14)33-24)23(30)26-11-13-4-3-7-31-13/h8-10,13H,2-7,11H2,1H3,(H,26,30)(H,27,29)/t13-/m1/s1 |
| Total Energy | -2261.971524 |
| Entropy | 3.152708D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2261.97058 |
| Standard InChI Key | InChIKey=YWXQHDXWCYYSII-CYBMUJFWSA-N |
| Final Isomeric SMILES | C[C]1[CH][C]2OC(=CC(=O)[C]2[CH][C]1Cl)C(=O)N[C]3SC4=C(CCC4)[C]3[C]([O])NC[C@H]5CCCO5 |
| SMILES | O=C(C1=CC(=O)[C]2[C]([CH][C]([C]([CH]2)Cl)C)O1)N[C]1SC2=[C]([C]1[C]([O])NC[C@H]1CCCO1)CCC2 |
| Gibbs energy | -2262.064578 |
| Thermal correction to Energy | 0.501442 |
| Thermal correction to Enthalpy | 0.502386 |
| Thermal correction to Gibbs energy | 0.408387 |
