| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1c(cc(cc1Cl)Cl)C(=O)NC(=S)Nc2ccc(cc2)N3C(=O)c4ccccc4C3=O |
| Molar mass | 499.01603 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.08827 |
| Number of basis functions | 537 |
| Zero Point Vibrational Energy | 0.36851 |
| InChI | InChI=1/C23H15Cl2N3O4S/c1-32-19-17(10-12(24)11-18(19)25)20(29)27-23(33)26-13-6-8-14(9-7-13)28-21(30)15-4-2-3-5-16(15)22(28)31/h2-11H,1H3,(H2,26,27,29,33)/f/h26-27H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2658.648037 |
| Input SMILES | COc1c(Cl)cc(cc1C(=O)NC(=S)Nc1ccc(cc1)N1C(=O)c2c(C1=O)cccc2)Cl |
| Number of orbitals | 537 |
| Number of virtual orbitals | 409 |
| Standard InChI | InChI=1S/C23H15Cl2N3O4S/c1-32-19-17(10-12(24)11-18(19)25)20(29)27-23(33)26-13-6-8-14(9-7-13)28-21(30)15-4-2-3-5-16(15)22(28)31/h2-11H,1H3,(H2,26,27,29,33) |
| Total Energy | -2658.620521 |
| Entropy | 3.116552D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2658.619577 |
| Standard InChI Key | InChIKey=OMGUXHKUZLSEEP-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[C](Cl)[CH][C](Cl)[CH][C]1C(=O)NC(=S)N[C]2[CH][CH][C]([CH][CH]2)N3C(=O)[C]4[CH][CH][CH][CH][C]4C3=O |
| SMILES | CO[C]1[C]([CH][C]([CH][C]1C(=O)NC(=S)N[C]1[CH][CH][C]([CH][CH]1)N1C(=O)[C]2[C]([CH][CH][CH][CH]2)C1=O)Cl)Cl |
| Gibbs energy | -2658.712497 |
| Thermal correction to Energy | 0.396026 |
| Thermal correction to Enthalpy | 0.39697 |
| Thermal correction to Gibbs energy | 0.30405 |
