| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCCCN([C@H](c1ccc(cc1)O)C(=O)NC(C)(C)CC(C)(C)C)C(=O)c2ccco2 |
| Molar mass | 456.29881 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.63277 |
| Number of basis functions | 575 |
| Zero Point Vibrational Energy | 0.68234 |
| InChI | InChI=1/C27H40N2O4/c1-7-8-9-10-17-29(25(32)22-12-11-18-33-22)23(20-13-15-21(30)16-14-20)24(31)28-27(5,6)19-26(2,3)4/h11-16,18,23,30H,7-10,17,19H2,1-6H3,(H,28,31)/t23-/m1/s1/f/h28H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1453.396022 |
| Input SMILES | CCCCCCN(C(=O)c1ccco1)[C@@H](C(=O)NC(CC(C)(C)C)(C)C)c1ccc(cc1)O |
| Number of orbitals | 575 |
| Number of virtual orbitals | 451 |
| Standard InChI | InChI=1S/C27H40N2O4/c1-7-8-9-10-17-29(25(32)22-12-11-18-33-22)23(20-13-15-21(30)16-14-20)24(31)28-27(5,6)19-26(2,3)4/h11-16,18,23,30H,7-10,17,19H2,1-6H3,(H,28,31)/t23-/m1/s1 |
| Total Energy | -1453.362464 |
| Entropy | 3.479759D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1453.36152 |
| Standard InChI Key | InChIKey=VXONYTCNJKUDIV-HSZRJFAPSA-N |
| Final Isomeric SMILES | CCCCCCN([C@H]([C]1[CH][CH][C](O)[CH][CH]1)C(=O)NC(C)(C)CC(C)(C)C)C(=O)c2occc2 |
| SMILES | CCCCCCN([C@H]([C]1[CH][CH][C]([CH][CH]1)O)[C]([NH]C(CC(C)(C)C)(C)C)=O)C(=O)C1=[CH][CH]=CO1 |
| Gibbs energy | -1453.465269 |
| Thermal correction to Energy | 0.715898 |
| Thermal correction to Enthalpy | 0.716842 |
| Thermal correction to Gibbs energy | 0.613093 |
