| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)NC(=O)[C@@H](c1c(cc(cc1O)O)O)N(C)C(=O)CCC2CCCCC2 |
| Molar mass | 406.24677 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.31577 |
| Number of basis functions | 503 |
| Zero Point Vibrational Energy | 0.587743 |
| InChI | InChI=1/C22H34N2O5/c1-22(2,3)23-21(29)20(19-16(26)12-15(25)13-17(19)27)24(4)18(28)11-10-14-8-6-5-7-9-14/h12-14,20,25-27H,5-11H2,1-4H3,(H,23,29)/t20-/m1/s1/f/h23H |
| Number of occupied orbitals | 110 |
| Energy at 0K | -1335.564441 |
| Input SMILES | CN([C@H](c1c(O)cc(cc1O)O)C(=O)NC(C)(C)C)C(=O)CCC1CCCCC1 |
| Number of orbitals | 503 |
| Number of virtual orbitals | 393 |
| Standard InChI | InChI=1S/C22H34N2O5/c1-22(2,3)23-21(29)20(19-16(26)12-15(25)13-17(19)27)24(4)18(28)11-10-14-8-6-5-7-9-14/h12-14,20,25-27H,5-11H2,1-4H3,(H,23,29)/t20-/m1/s1 |
| Total Energy | -1335.536055 |
| Entropy | 3.056750D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1335.53511 |
| Standard InChI Key | InChIKey=NHIFJYLUAOEVEA-HXUWFJFHSA-N |
| Final Isomeric SMILES | CN([C@@H]([C]([O])NC(C)(C)C)[C]1[C](O)[CH][C](O)[CH][C]1O)C(=O)CCC2CCCCC2 |
| SMILES | CC([NH][C]([O])[C@@H]([C]1[C]([CH][C]([CH][C]1O)O)O)[N]([C](=O)CCC1CCCCC1)C)(C)C |
| Gibbs energy | -1335.626247 |
| Thermal correction to Energy | 0.616129 |
| Thermal correction to Enthalpy | 0.617073 |
| Thermal correction to Gibbs energy | 0.525937 |
