| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)C(=O)Nc1ccc(cc1OC)NC(=S)NC(=O)c2ccc(o2)c3cc(ccc3Cl)Cl |
| Molar mass | 505.06298 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.7269 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.440603 |
| InChI | InChI=1/C23H21Cl2N3O4S/c1-12(2)21(29)27-17-7-5-14(11-20(17)31-3)26-23(33)28-22(30)19-9-8-18(32-19)15-10-13(24)4-6-16(15)25/h4-12H,1-3H3,(H,27,29)(H2,26,28,30,33)/f/h26-28H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -2662.036127 |
| Input SMILES | COc1cc(ccc1NC(=O)C(C)C)NC(=S)NC(=O)c1ccc(o1)c1cc(Cl)ccc1Cl |
| Number of orbitals | 549 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C23H21Cl2N3O4S/c1-12(2)21(29)27-17-7-5-14(11-20(17)31-3)26-23(33)28-22(30)19-9-8-18(32-19)15-10-13(24)4-6-16(15)25/h4-12H,1-3H3,(H,27,29)(H2,26,28,30,33) |
| Total Energy | -2662.005854 |
| Entropy | 3.380278D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2662.00491 |
| Standard InChI Key | InChIKey=OBALLYWIKSXNBT-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][CH][C]1NC(=O)C(C)C)NC(=S)NC(=O)c2oc(cc2)[C]3[CH][C](Cl)[CH][CH][C]3Cl |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1NC(=O)C(C)C)[NH][C](=S)NC(=O)C1=[CH][CH]=C(O1)[C]1[CH][C]([CH][CH][C]1Cl)Cl |
| Gibbs energy | -2662.105693 |
| Thermal correction to Energy | 0.470877 |
| Thermal correction to Enthalpy | 0.471821 |
| Thermal correction to Gibbs energy | 0.371038 |
