| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(ccc1O)[C@@H]2C(=C(NC(=S)N2)C)C(=O)Nc3c(c(c(s3)C)C)C(=O)OCC |
| Molar mass | 489.13921 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.58841 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.515959 |
| InChI | InChI=1/C23H28N3O5S2/c1-6-30-16-10-14(8-9-15(16)27)19-18(12(4)24-23(32)25-19)20(28)26-21-17(22(29)31-7-2)11(3)13(5)33-21/h8-10,19,24-25,27,32H,6-7H2,1-5H3,(H,26,28)/t19-/m1/s1/f/h26H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2218.894648 |
| Input SMILES | CCOC(=O)c1c(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2ccc(c(c2)OCC)O)sc(c1C)C |
| Number of orbitals | 557 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C23H28N3O5S2/c1-6-30-16-10-14(8-9-15(16)27)19-18(12(4)24-23(32)25-19)20(28)26-21-17(22(29)31-7-2)11(3)13(5)33-21/h8-10,19,24-25,27,32H,6-7H2,1-5H3,(H,26,28)/t19-/m1/s1 |
| Total Energy | -2218.862064 |
| Entropy | 3.433540D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2218.86112 |
| Standard InChI Key | InChIKey=QCDAVIVPHRDRAQ-LJQANCHMSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]([CH][CH][C]1O)[C@H]2N[C](S)NC(=C2C(=O)N[C]3SC(=C(C)[C]3C(=O)OCC)C)C |
| SMILES | CCOC(=O)[C]1[C](SC(=[C]1C)C)NC(=O)C1=C(C)N[C]([NH][C@@H]1[C]1[CH][CH][C]([C]([CH]1)OCC)O)S |
| Gibbs energy | -2218.963491 |
| Thermal correction to Energy | 0.548542 |
| Thermal correction to Enthalpy | 0.549487 |
| Thermal correction to Gibbs energy | 0.447116 |
