| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1=C(n2c(=O)/c(=C/c3ccc(cc3Cl)Cl)/sc2=C([C@@H]1c4ccc(cc4Cl)Cl)C(=O)N)N |
| Molar mass | 582.96939 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.75221 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.404163 |
| InChI | InChI=1/C24H19Cl4N3O4S/c1-2-35-24(34)18-17(13-6-5-12(26)9-15(13)28)19(21(30)32)23-31(20(18)29)22(33)16(36-23)7-10-3-4-11(25)8-14(10)27/h3-9,17-18,20H,2,29H2,1H3,(H2,30,32)/b16-7-/t17-,18+,20+/m1/s1/f/h30H2 |
| Number of occupied orbitals | 149 |
| Energy at 0K | -3616.600966 |
| Input SMILES | CCOC(=O)C1=C(N)n2c(=C([C@@H]1c1ccc(cc1Cl)Cl)C(=O)N)s/c(=C\c1ccc(cc1Cl)Cl)/c2=O |
| Number of orbitals | 594 |
| Number of virtual orbitals | 445 |
| Standard InChI | InChI=1S/C24H19Cl4N3O4S/c1-2-35-24(34)18-17(13-6-5-12(26)9-15(13)28)19(21(30)32)23-31(20(18)29)22(33)16(36-23)7-10-3-4-11(25)8-14(10)27/h3-9,17-18,20H,2,29H2,1H3,(H2,30,32)/b16-7-/t17-,18+,20+/m1/s1 |
| Total Energy | -3616.569487 |
| Entropy | 3.340231D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3616.568543 |
| Standard InChI Key | InChIKey=LKAIKDHQPFRWMA-NALLRDMNSA-N |
| Final Isomeric SMILES | CCOC(=O)[C@@H]1[C@@H](N)N2C(=O)\C(SC2=C([C@@H]1c3ccc(Cl)cc3Cl)C(N)=O)=C\c4ccc(Cl)cc4Cl |
| SMILES | CCOC(=O)[C@H]1[C@@H](c2ccc(cc2Cl)Cl)C(=c2n([C@@H]1N)c(=O)/c(=C/c1ccc(cc1Cl)Cl)/s2)C(=O)N |
| Gibbs energy | -3616.668132 |
| Thermal correction to Energy | 0.435642 |
| Thermal correction to Enthalpy | 0.436586 |
| Thermal correction to Gibbs energy | 0.336997 |
