| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=O)Nc1cccc(c1)NC(=O)CSc2nc3ccsc3c(=O)n2c4cccc(c4)Cl |
| Molar mass | 484.04306 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.50188 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.385852 |
| InChI | InChI=1/C22H17ClN4O3S2/c1-13(28)24-15-5-3-6-16(11-15)25-19(29)12-32-22-26-18-8-9-31-20(18)21(30)27(22)17-7-2-4-14(23)10-17/h2-11H,12H2,1H3,(H,24,28)(H,25,29)/f/h24-25H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2539.555384 |
| Input SMILES | O=C(Nc1cccc(c1)NC(=O)C)CSc1nc2ccsc2c(=O)n1c1cccc(c1)Cl |
| Number of orbitals | 526 |
| Number of virtual orbitals | 401 |
| Standard InChI | InChI=1S/C22H17ClN4O3S2/c1-13(28)24-15-5-3-6-16(11-15)25-19(29)12-32-22-26-18-8-9-31-20(18)21(30)27(22)17-7-2-4-14(23)10-17/h2-11H,12H2,1H3,(H,24,28)(H,25,29) |
| Total Energy | -2539.527783 |
| Entropy | 3.187490D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2539.526839 |
| Standard InChI Key | InChIKey=DOFOKJRRXYNRDF-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(=O)N[C]1[CH][CH][CH][C]([CH]1)NC(=O)CS[C]2[N][C]3C=CS[C]3C(=O)N2[C]4[CH][CH][CH][C](Cl)[CH]4 |
| SMILES | O=C(N[C]1[CH][CH][CH][C]([CH]1)NC(=O)C)CS[C]1[N][C]2[CH]=[CH]S[C]2C(=O)N1[C]1[CH][CH][CH][C]([CH]1)Cl |
| Gibbs energy | -2539.621874 |
| Thermal correction to Energy | 0.413453 |
| Thermal correction to Enthalpy | 0.414397 |
| Thermal correction to Gibbs energy | 0.319363 |
