| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(oc1)C(=O)Nc2ccc(cc2)NC(=S)NC(=O)c3ccc(o3)c4ccc(cc4)Cl |
| Molar mass | 465.05501 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.00201 |
| Number of basis functions | 520 |
| Zero Point Vibrational Energy | 0.379457 |
| InChI | InChI=1/C23H16ClN3O4S/c24-15-5-3-14(4-6-15)18-11-12-20(31-18)22(29)27-23(32)26-17-9-7-16(8-10-17)25-21(28)19-2-1-13-30-19/h1-13H,(H,25,28)(H2,26,27,29,32)/f/h25-27H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -2199.694288 |
| Input SMILES | S=C(NC(=O)c1ccc(o1)c1ccc(cc1)Cl)Nc1ccc(cc1)NC(=O)c1ccco1 |
| Number of orbitals | 520 |
| Number of virtual orbitals | 400 |
| Standard InChI | InChI=1S/C23H16ClN3O4S/c24-15-5-3-14(4-6-15)18-11-12-20(31-18)22(29)27-23(32)26-17-9-7-16(8-10-17)25-21(28)19-2-1-13-30-19/h1-13H,(H,25,28)(H2,26,27,29,32) |
| Total Energy | -2199.668225 |
| Entropy | 3.075801D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2199.667281 |
| Standard InChI Key | InChIKey=BFKJRJPYSYSLFU-UHFFFAOYSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)c2oc(cc2)C(=O)NC(=S)N[C]3[CH][CH][C]([CH][CH]3)NC(=O)c4occc4 |
| SMILES | S=C(N[C]1[CH][CH][C]([CH][CH]1)NC(=O)C1=[CH][CH]=CO1)NC(=O)C1=[CH][CH]=C(O1)[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -2199.758986 |
| Thermal correction to Energy | 0.405519 |
| Thermal correction to Enthalpy | 0.406464 |
| Thermal correction to Gibbs energy | 0.314758 |
