| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC(CC)[C@H](C(=O)NC1CCCCC1)N(c2ccccc2)C(=O)c3cccc(c3O)O |
| Molar mass | 438.25186 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.35386 |
| Number of basis functions | 548 |
| Zero Point Vibrational Energy | 0.608279 |
| InChI | InChI=1/C26H34N2O4/c1-3-18(4-2)23(25(31)27-19-12-7-5-8-13-19)28(20-14-9-6-10-15-20)26(32)21-16-11-17-22(29)24(21)30/h6,9-11,14-19,23,29-30H,3-5,7-8,12-13H2,1-2H3,(H,27,31)/t23-/m1/s1/f/h27H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1412.139285 |
| Input SMILES | CCC([C@@H](N(C(=O)c1cccc(c1O)O)c1ccccc1)C(=O)NC1CCCCC1)CC |
| Number of orbitals | 548 |
| Number of virtual orbitals | 430 |
| Standard InChI | InChI=1S/C26H34N2O4/c1-3-18(4-2)23(25(31)27-19-12-7-5-8-13-19)28(20-14-9-6-10-15-20)26(32)21-16-11-17-22(29)24(21)30/h6,9-11,14-19,23,29-30H,3-5,7-8,12-13H2,1-2H3,(H,27,31)/t23-/m1/s1 |
| Total Energy | -1412.110021 |
| Entropy | 3.087037D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1412.109077 |
| Standard InChI Key | InChIKey=DPHSKUVRVUINQU-HSZRJFAPSA-N |
| Final Isomeric SMILES | CCC(CC)[C@@H](N([C]1[CH][CH][CH][CH][CH]1)C(=O)[C]2[CH][CH][CH][C](O)[C]2O)C(=O)NC3CCCCC3 |
| SMILES | CCC([C@@H](N(C(=O)[C]1[CH][CH][CH][C]([C]1O)O)[C]1[CH][CH][CH][CH][CH]1)C(=O)NC1CCCCC1)CC |
| Gibbs energy | -1412.201117 |
| Thermal correction to Energy | 0.637543 |
| Thermal correction to Enthalpy | 0.638487 |
| Thermal correction to Gibbs energy | 0.546447 |
