| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)c2nnc(n2c3ccc(cc3)C)SCC(=O)N/N=C/c4cccc(c4O)CC=C |
| Molar mass | 497.18855 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.70732 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.538124 |
| InChI | InChI=1/C28H31N5O2S/c1-4-6-21-7-5-8-23(26(21)35)17-29-30-25(34)18-36-28-32-31-27(22-13-9-19(2)10-14-22)33(28)24-15-11-20(3)12-16-24/h4-5,7-17,27-28,31-32,35H,1,6,18H2,2-3H3,(H,30,34)/b29-17+/t27-,28+/m1/s1/f/h30H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1894.927801 |
| Input SMILES | C=CCc1cccc(c1O)/C=N/NC(=O)CSc1nnc(n1c1ccc(cc1)C)c1ccc(cc1)C |
| Number of orbitals | 598 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C28H31N5O2S/c1-4-6-21-7-5-8-23(26(21)35)17-29-30-25(34)18-36-28-32-31-27(22-13-9-19(2)10-14-22)33(28)24-15-11-20(3)12-16-24/h4-5,7-17,27-28,31-32,35H,1,6,18H2,2-3H3,(H,30,34)/b29-17+/t27-,28+/m1/s1 |
| Total Energy | -1894.895257 |
| Entropy | 3.597686D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1894.894313 |
| Standard InChI Key | InChIKey=PVBHIMNRXCYLPQ-SFLOUXOASA-N |
| Final Isomeric SMILES | Cc1ccc(cc1)[C@@H]2NN[C@H](SCC(=O)N/N=C/c3cccc(CC=C)c3O)N2c4ccc(C)cc4 |
| SMILES | C=CCc1cccc(c1O)/C=N/NC(=O)CS[C@H]1NN[C@H](N1c1ccc(cc1)C)c1ccc(cc1)C |
| Gibbs energy | -1895.001578 |
| Thermal correction to Energy | 0.570668 |
| Thermal correction to Enthalpy | 0.571612 |
| Thermal correction to Gibbs energy | 0.464347 |
