| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(ccc1O)[C@@H]2C(=C(NC(=O)N2)CN3CCN(CC3)c4ccc(cc4)OC)C(=O)OC |
| Molar mass | 496.23219 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.1027 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.608461 |
| InChI | InChI=1/C26H32N4O6/c1-4-36-22-15-17(5-10-21(22)31)24-23(25(32)35-3)20(27-26(33)28-24)16-29-11-13-30(14-12-29)18-6-8-19(34-2)9-7-18/h5-10,15,24,31H,4,11-14,16H2,1-3H3,(H2,27,28,33)/t24-/m1/s1/f/h27-28H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1669.561319 |
| Input SMILES | CCOc1cc(ccc1O)[C@H]1NC(=O)NC(=C1C(=O)OC)CN1CCN(CC1)c1ccc(cc1)OC |
| Number of orbitals | 604 |
| Number of virtual orbitals | 472 |
| Standard InChI | InChI=1S/C26H32N4O6/c1-4-36-22-15-17(5-10-21(22)31)24-23(25(32)35-3)20(27-26(33)28-24)16-29-11-13-30(14-12-29)18-6-8-19(34-2)9-7-18/h5-10,15,24,31H,4,11-14,16H2,1-3H3,(H2,27,28,33)/t24-/m1/s1 |
| Total Energy | -1669.528888 |
| Entropy | 3.470535D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1669.527944 |
| Standard InChI Key | InChIKey=JLGPESBTBJMVCT-XMMPIXPASA-N |
| Final Isomeric SMILES | CCOc1cc(ccc1O)[C@H]2NC(=O)NC(=C2C(=O)OC)CN3CCN(CC3)c4ccc(OC)cc4 |
| SMILES | CCOc1cc(ccc1O)[C@H]1NC(=O)NC(=C1C(=O)OC)CN1CCN(CC1)c1ccc(cc1)OC |
| Gibbs energy | -1669.631418 |
| Thermal correction to Energy | 0.640892 |
| Thermal correction to Enthalpy | 0.641836 |
| Thermal correction to Gibbs energy | 0.538362 |
