| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=O)NS(=O)(=O)c1ccc(cc1)NC(=S)NC(=O)c2ccc(o2)c3ccc(cc3Cl)Cl |
| Molar mass | 510.98302 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.24337 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.355203 |
| InChI | InChI=1/C20H15Cl2N3O5S2/c1-11(26)25-32(28,29)14-5-3-13(4-6-14)23-20(31)24-19(27)18-9-8-17(30-18)15-7-2-12(21)10-16(15)22/h2-10H,1H3,(H,25,26)(H2,23,24,27,31)/f/h23-25H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -3017.322089 |
| Input SMILES | S=C(NC(=O)c1ccc(o1)c1ccc(cc1Cl)Cl)Nc1ccc(cc1)S(=O)(=O)NC(=O)C |
| Number of orbitals | 526 |
| Number of virtual orbitals | 395 |
| Standard InChI | InChI=1S/C20H15Cl2N3O5S2/c1-11(26)25-32(28,29)14-5-3-13(4-6-14)23-20(31)24-19(27)18-9-8-17(30-18)15-7-2-12(21)10-16(15)22/h2-10H,1H3,(H,25,26)(H2,23,24,27,31) |
| Total Energy | -3017.293784 |
| Entropy | 3.212846D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3017.29284 |
| Standard InChI Key | InChIKey=RVPMLMMWCAHFCH-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(=O)N[S](=O)(=O)[C]1[CH][CH][C]([CH][CH]1)NC(=S)NC(=O)c2oc(cc2)[C]3[CH][CH][C](Cl)[CH][C]3Cl |
| SMILES | CC(=O)NS(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)NC(=S)NC(=O)C1=[CH][CH]=C(O1)[C]1[CH][CH][C]([CH][C]1Cl)Cl |
| Gibbs energy | -3017.388631 |
| Thermal correction to Energy | 0.383508 |
| Thermal correction to Enthalpy | 0.384452 |
| Thermal correction to Gibbs energy | 0.288661 |
