| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccccc1NC(=O)[C@H]([C@H](C(=O)[O-])OC(=O)c2cccc(c2)C)OC(=O)c3cccc(c3)C |
| Molar mass | 488.17093 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.98243 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.526362 |
| InChI | InChI=1/C28H26NO7/c1-4-19-11-5-6-14-22(19)29-25(30)23(35-27(33)20-12-7-9-17(2)15-20)24(26(31)32)36-28(34)21-13-8-10-18(3)16-21/h5-16,23-24H,4H2,1-3H3,(H,29,30)/t23-,24+/m0/s1/f/h29H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1653.549013 |
| Input SMILES | CCc1ccccc1NC(=O)[C@H]([C@H](C(=O)[O-])OC(=O)c1cccc(c1)C)OC(=O)c1cccc(c1)C |
| Number of orbitals | 592 |
| Number of virtual orbitals | 463 |
| Standard InChI | InChI=1S/C28H26NO7/c1-4-19-11-5-6-14-22(19)29-25(30)23(35-27(33)20-12-7-9-17(2)15-20)24(26(31)32)36-28(34)21-13-8-10-18(3)16-21/h5-16,23-24H,4H2,1-3H3,(H,29,30)/t23-,24+/m0/s1 |
| Total Energy | -1653.516664 |
| Entropy | 3.559953D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1653.515719 |
| Standard InChI Key | InChIKey=YSFRSJPGXNILAB-BJKOFHAPSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][CH][CH][C]1NC(=O)[C@@H](OC(=O)[C]2[CH][CH][CH][C](C)[CH]2)[C@@H](OC(=O)[C]3[CH][CH][CH][C](C)[CH]3)C([O])=O |
| SMILES | CC[C]1[CH][CH][CH][CH][C]1NC(=O)[C@H]([C@H]([C]([O])=O)OC(=O)[C]1[CH][CH][CH][C]([CH]1)C)OC(=O)[C]1[CH][CH][CH][C]([CH]1)C |
| Gibbs energy | -1653.621859 |
| Thermal correction to Energy | 0.558711 |
| Thermal correction to Enthalpy | 0.559655 |
| Thermal correction to Gibbs energy | 0.453516 |
