| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2c(cc(=O)oc2c1)CSc3nc4c(c(c(s4)C)C)c(=O)n3C(C)C |
| Molar mass | 426.10719 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.97099 |
| Number of basis functions | 487 |
| Zero Point Vibrational Energy | 0.431029 |
| InChI | InChI=1/C22H22N2O3S2/c1-11(2)24-21(26)19-13(4)14(5)29-20(19)23-22(24)28-10-15-9-18(25)27-17-8-12(3)6-7-16(15)17/h6-9,11H,10H2,1-5H3 |
| Number of occupied orbitals | 112 |
| Energy at 0K | -1974.03441 |
| Input SMILES | Cc1ccc2c(c1)oc(=O)cc2CSc1nc2sc(c(c2c(=O)n1C(C)C)C)C |
| Number of orbitals | 487 |
| Number of virtual orbitals | 375 |
| Standard InChI | InChI=1S/C22H22N2O3S2/c1-11(2)24-21(26)19-13(4)14(5)29-20(19)23-22(24)28-10-15-9-18(25)27-17-8-12(3)6-7-16(15)17/h6-9,11H,10H2,1-5H3 |
| Total Energy | -1974.007719 |
| Entropy | 2.961194D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1974.006775 |
| Standard InChI Key | InChIKey=QYAHSFHODIVGOE-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]2[C]([CH]1)OC(=O)C=C2CS[C]3[N][C]4SC(=C(C)[C]4C(=O)N3C(C)C)C |
| SMILES | O=C1C=C(CS[C]2[N][C]3SC(=[C]([C]3C(=O)N2C(C)C)C)C)[C]2[C]([CH][C]([CH][CH]2)C)O1 |
| Gibbs energy | -1974.095063 |
| Thermal correction to Energy | 0.45772 |
| Thermal correction to Enthalpy | 0.458664 |
| Thermal correction to Gibbs energy | 0.370376 |
