| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1C[NH+]2C[C@H]3C[C@@H](C2)c4cccc(=O)n4C3)/C=N/NC(=O)c5ccccc5O |
| Molar mass | 487.23453 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.94133 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.603958 |
| InChI | InChI=1/C28H31N4O4/c1-2-36-26-11-10-19(14-29-30-28(35)23-6-3-4-8-25(23)33)12-22(26)18-31-15-20-13-21(17-31)24-7-5-9-27(34)32(24)16-20/h3-12,14,20-21,31,33H,2,13,15-18H2,1H3,(H,30,35)/b29-14+/t20-,21+/m1/s1/f/h30H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1594.804258 |
| Input SMILES | CCOc1ccc(cc1C[NH+]1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)/C=N/NC(=O)c1ccccc1O |
| Number of orbitals | 602 |
| Number of virtual orbitals | 473 |
| Standard InChI | InChI=1S/C28H31N4O4/c1-2-36-26-11-10-19(14-29-30-28(35)23-6-3-4-8-25(23)33)12-22(26)18-31-15-20-13-21(17-31)24-7-5-9-27(34)32(24)16-20/h3-12,14,20-21,31,33H,2,13,15-18H2,1H3,(H,30,35)/b29-14+/t20-,21+/m1/s1 |
| Total Energy | -1594.774888 |
| Entropy | 3.198692D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1594.773944 |
| Standard InChI Key | InChIKey=REJAILQMHVRULA-HSWOHEEUSA-N |
| Final Isomeric SMILES | CCOc1ccc(\C=N\NC(=O)c2ccccc2O)cc1C[NH]3C[C@H]4C[C@@H](C3)C5=CC=CC(=O)N5C4 |
| SMILES | CCOc1ccc(cc1C[NH]1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)/C=N/NC(=O)c1ccccc1O |
| Gibbs energy | -1594.869313 |
| Thermal correction to Energy | 0.633328 |
| Thermal correction to Enthalpy | 0.634272 |
| Thermal correction to Gibbs energy | 0.538903 |
