| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1N)Oc2ccc(cc2Cl)S(=O)(=O)c3ccc(c(c3)Cl)Oc4ccc(cc4)N |
| Molar mass | 500.03643 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.70759 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.403824 |
| InChI | InChI=1/C24H18Cl2N2O4S/c25-21-13-19(9-11-23(21)31-17-5-1-15(27)2-6-17)33(29,30)20-10-12-24(22(26)14-20)32-18-7-3-16(28)4-8-18/h1-14H,27-28H2 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2643.640469 |
| Input SMILES | Nc1ccc(cc1)Oc1ccc(cc1Cl)S(=O)(=O)c1ccc(c(c1)Cl)Oc1ccc(cc1)N |
| Number of orbitals | 543 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C24H18Cl2N2O4S/c25-21-13-19(9-11-23(21)31-17-5-1-15(27)2-6-17)33(29,30)20-10-12-24(22(26)14-20)32-18-7-3-16(28)4-8-18/h1-14H,27-28H2 |
| Total Energy | -2643.613024 |
| Entropy | 3.126648D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2643.612079 |
| Standard InChI Key | InChIKey=MOZRRZQFSHWNCQ-UHFFFAOYSA-N |
| Final Isomeric SMILES | N[C]1[CH][CH][C]([CH][CH]1)O[C]2[CH][CH][C]([CH][C]2Cl)[S]([O])([O])[C]3[CH][CH][C](O[C]4[CH][CH][C](N)[CH][CH]4)[C](Cl)[CH]3 |
| SMILES | N[C]1[CH][CH][C]([CH][CH]1)O[C]1[CH][CH][C]([CH][C]1Cl)[S]([O])([O])[C]1[CH][CH][C]([C]([CH]1)Cl)O[C]1[CH][CH][C]([CH][CH]1)N |
| Gibbs energy | -2643.7053 |
| Thermal correction to Energy | 0.431269 |
| Thermal correction to Enthalpy | 0.432213 |
| Thermal correction to Gibbs energy | 0.338992 |
