| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1Cl)c2nc3cc(ccc3o2)NC(=S)NC(=O)/C=C/c4ccc(o4)c5ccccc5 |
| Molar mass | 513.09139 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.34567 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.453232 |
| InChI | InChI=1/C28H20ClN3O3S/c1-17-7-8-19(15-22(17)29)27-31-23-16-20(9-12-25(23)35-27)30-28(36)32-26(33)14-11-21-10-13-24(34-21)18-5-3-2-4-6-18/h2-16H,1H3,(H2,30,32,33,36)/b14-11+/f/h30,32H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -2316.443234 |
| Input SMILES | S=C(Nc1ccc2c(c1)nc(o2)c1ccc(c(c1)Cl)C)NC(=O)/C=C/c1ccc(o1)c1ccccc1 |
| Number of orbitals | 588 |
| Number of virtual orbitals | 455 |
| Standard InChI | InChI=1S/C28H20ClN3O3S/c1-17-7-8-19(15-22(17)29)27-31-23-16-20(9-12-25(23)35-27)30-28(36)32-26(33)14-11-21-10-13-24(34-21)18-5-3-2-4-6-18/h2-16H,1H3,(H2,30,32,33,36)/b14-11+ |
| Total Energy | -2316.414098 |
| Entropy | 3.310314D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2316.413154 |
| Standard InChI Key | InChIKey=ZAIGOQBZXOIZOI-SDNWHVSQSA-N |
| Final Isomeric SMILES | Cc1ccc(cc1Cl)c2oc3ccc(NC(=S)NC(=O)\C=C\c4oc(cc4)c5ccccc5)cc3n2 |
| SMILES | S=C(Nc1ccc2c(c1)nc(o2)c1ccc(c(c1)Cl)C)NC(=O)/C=C/c1ccc(o1)c1ccccc1 |
| Gibbs energy | -2316.511851 |
| Thermal correction to Energy | 0.482368 |
| Thermal correction to Enthalpy | 0.483312 |
| Thermal correction to Gibbs energy | 0.384614 |
