| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCCCN([C@H](c1c(cc(cc1O)O)O)C(=O)NC2CCCCC2)C(=O)CCCCC |
| Molar mass | 462.30937 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.59251 |
| Number of basis functions | 579 |
| Zero Point Vibrational Energy | 0.709135 |
| InChI | InChI=1/C26H42N2O5/c1-3-5-7-12-16-28(23(32)15-9-6-4-2)25(24-21(30)17-20(29)18-22(24)31)26(33)27-19-13-10-8-11-14-19/h17-19,25,29-31H,3-16H2,1-2H3,(H,27,33)/t25-/m1/s1/f/h27H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1491.580539 |
| Input SMILES | CCCCCCN([C@H](c1c(O)cc(cc1O)O)C(=O)NC1CCCCC1)C(=O)CCCCC |
| Number of orbitals | 579 |
| Number of virtual orbitals | 453 |
| Standard InChI | InChI=1S/C26H42N2O5/c1-3-5-7-12-16-28(23(32)15-9-6-4-2)25(24-21(30)17-20(29)18-22(24)31)26(33)27-19-13-10-8-11-14-19/h17-19,25,29-31H,3-16H2,1-2H3,(H,27,33)/t25-/m1/s1 |
| Total Energy | -1491.546427 |
| Entropy | 3.547845D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1491.545483 |
| Standard InChI Key | InChIKey=WKQPWDHPYBWCBK-RUZDIDTESA-N |
| Final Isomeric SMILES | CCCCCCN([C@H]([C]1[C](O)[CH][C](O)[CH][C]1O)C(=O)NC2CCCCC2)C(=O)CCCCC |
| SMILES | CCCCCCN([C@H]([C]1[C]([CH][C]([CH][C]1O)O)O)C(=O)NC1CCCCC1)C(=O)CCCCC |
| Gibbs energy | -1491.651262 |
| Thermal correction to Energy | 0.743248 |
| Thermal correction to Enthalpy | 0.744192 |
| Thermal correction to Gibbs energy | 0.638412 |
