| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)N1CCC(CC1)C(=O)NCC(C)(C)C[NH+](C)C)Oc2ccc(cc2)C(C)(C)C |
| Molar mass | 446.33827 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.77207 |
| Number of basis functions | 568 |
| Zero Point Vibrational Energy | 0.731839 |
| InChI | InChI=1/C26H44N3O3/c1-19(32-22-11-9-21(10-12-22)25(2,3)4)24(31)29-15-13-20(14-16-29)23(30)27-17-26(5,6)18-28(7)8/h9-12,19-20,28H,13-18H2,1-8H3,(H,27,30)/t19-/m0/s1/f/h27H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1397.209092 |
| Input SMILES | C[NH+](CC(CNC(=O)C1CCN(CC1)C(=O)[C@@H](Oc1ccc(cc1)C(C)(C)C)C)(C)C)C |
| Number of orbitals | 568 |
| Number of virtual orbitals | 446 |
| Standard InChI | InChI=1S/C26H44N3O3/c1-19(32-22-11-9-21(10-12-22)25(2,3)4)24(31)29-15-13-20(14-16-29)23(30)27-17-26(5,6)18-28(7)8/h9-12,19-20,28H,13-18H2,1-8H3,(H,27,30)/t19-/m0/s1 |
| Total Energy | -1397.175748 |
| Entropy | 3.541439D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1397.174804 |
| Standard InChI Key | InChIKey=LQAIGZTYSYSEEG-IBGZPJMESA-N |
| Final Isomeric SMILES | C[C@H](O[C]1[CH][CH][C]([CH][CH]1)C(C)(C)C)C(=O)N2CC[C@H](CC2)C(=O)NCC(C)(C)C[NH](C)C |
| SMILES | C[NH](CC(CNC(=O)[C@@H]1CCN(CC1)C(=O)[C@@H](O[C]1[CH][CH][C]([CH][CH]1)C(C)(C)C)C)(C)C)C |
| Gibbs energy | -1397.280392 |
| Thermal correction to Energy | 0.765182 |
| Thermal correction to Enthalpy | 0.766127 |
| Thermal correction to Gibbs energy | 0.660539 |
