| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)ccc(c2/C=N/NS(=O)(=O)c3ccc(cc3)Cl)OC(=O)c4ccc(cc4)Cl |
| Molar mass | 498.02078 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.99466 |
| Number of basis functions | 539 |
| Zero Point Vibrational Energy | 0.380628 |
| InChI | InChI=1/C24H16Cl2N2O4S/c25-18-8-5-17(6-9-18)24(29)32-23-14-7-16-3-1-2-4-21(16)22(23)15-27-28-33(30,31)20-12-10-19(26)11-13-20/h1-15,28H/b27-15+ |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2642.511571 |
| Input SMILES | Clc1ccc(cc1)C(=O)Oc1ccc2c(c1/C=N/NS(=O)(=O)c1ccc(cc1)Cl)cccc2 |
| Number of orbitals | 539 |
| Number of virtual orbitals | 411 |
| Standard InChI | InChI=1S/C24H16Cl2N2O4S/c25-18-8-5-17(6-9-18)24(29)32-23-14-7-16-3-1-2-4-21(16)22(23)15-27-28-33(30,31)20-12-10-19(26)11-13-20/h1-15,28H/b27-15+ |
| Total Energy | -2642.485187 |
| Entropy | 3.050075D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2642.484243 |
| Standard InChI Key | InChIKey=BFKSRFHDQZELGK-JFLMPSFJSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)C(=O)O[C]2C=C[C]3C=CC=C[C]3[C]2\C=N\N[S](=O)(=O)[C]4[CH][CH][C](Cl)[CH][CH]4 |
| SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)C(=O)O[C]1[CH]=[CH][C]2[C]([C]1/C=N/NS(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)Cl)[CH]=[CH][CH]=[CH]2 |
| Gibbs energy | -2642.575181 |
| Thermal correction to Energy | 0.407012 |
| Thermal correction to Enthalpy | 0.407956 |
| Thermal correction to Gibbs energy | 0.317018 |
