| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(oc1)CN2[C@@H](C(=C(C2=O)[O-])C(=O)c3cccs3)c4ccc(c(c4)Cl)Cl |
| Molar mass | 431.98641 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.93833 |
| Number of basis functions | 456 |
| Zero Point Vibrational Energy | 0.298942 |
| InChI | InChI=1/C20H12Cl2NO4S/c21-13-6-5-11(9-14(13)22)17-16(18(24)15-4-2-8-28-15)19(25)20(26)23(17)10-12-3-1-7-27-12/h1-9,17H,10H2/t17-/m1/s1 |
| Number of occupied orbitals | 111 |
| Energy at 0K | -2434.418805 |
| Input SMILES | O=C(C1=C([O-])C(=O)N([C@@H]1c1ccc(c(c1)Cl)Cl)Cc1ccco1)c1cccs1 |
| Number of orbitals | 456 |
| Number of virtual orbitals | 345 |
| Standard InChI | InChI=1S/C20H12Cl2NO4S/c21-13-6-5-11(9-14(13)22)17-16(18(24)15-4-2-8-28-15)19(25)20(26)23(17)10-12-3-1-7-27-12/h1-9,17H,10H2/t17-/m1/s1 |
| Total Energy | -2434.39583 |
| Entropy | 2.757270D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2434.394886 |
| Standard InChI Key | InChIKey=KGMFTYDBGUDSLX-QGZVFWFLSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][C]([CH][C]1Cl)[C@@H]2[C](C(=O)C(=O)N2Cc3occc3)C(=O)c4sccc4 |
| SMILES | O=[C]([C]1[C](=O)C(=O)N([C@@H]1[C]1[CH][CH][C]([C]([CH]1)Cl)Cl)CC1=[CH][CH]=CO1)C1=[CH][CH]=CS1 |
| Gibbs energy | -2434.477094 |
| Thermal correction to Energy | 0.321916 |
| Thermal correction to Enthalpy | 0.32286 |
| Thermal correction to Gibbs energy | 0.240652 |
