| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)[NH2+][C@H]1CC([C@H]2[C@@]1(CC[C@](C2)(C)O)CCC(=O)NCc3ccco3)(C)C |
| Molar mass | 391.29607 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.4744 |
| Number of basis functions | 498 |
| Zero Point Vibrational Energy | 0.649068 |
| InChI | InChI=1/C23H39N2O3/c1-16(2)25-19-14-21(3,4)18-13-22(5,27)10-11-23(18,19)9-8-20(26)24-15-17-7-6-12-28-17/h6-7,12,16,18-19,27H,8-11,13-15,25H2,1-5H3,(H,24,26)/t18-,19-,22-,23-/m0/s1/f/h24H |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1226.310121 |
| Input SMILES | O=C(NCc1ccco1)CC[C@@]12CC[C@](C[C@H]2C(C[C@@H]1[NH2+]C(C)C)(C)C)(C)O |
| Number of orbitals | 498 |
| Number of virtual orbitals | 391 |
| Standard InChI | InChI=1S/C23H39N2O3/c1-16(2)25-19-14-21(3,4)18-13-22(5,27)10-11-23(18,19)9-8-20(26)24-15-17-7-6-12-28-17/h6-7,12,16,18-19,27H,8-11,13-15,25H2,1-5H3,(H,24,26)/t18-,19-,22-,23-/m0/s1 |
| Total Energy | -1226.282075 |
| Entropy | 3.057521D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1226.28113 |
| Standard InChI Key | InChIKey=XXMWNACDKYJYGM-ZZTDLJEGSA-N |
| Final Isomeric SMILES | CC(C)[NH2][C@H]1CC(C)(C)[C@@H]2C[C@@](C)(O)CC[C@]12CCC(=O)NCc3occc3 |
| SMILES | CC([NH2][C@H]1CC([C@H]2[C@]1(CCC(=O)NCC1=[CH][CH]=CO1)CC[C@](C2)(C)O)(C)C)C |
| Gibbs energy | -1226.37229 |
| Thermal correction to Energy | 0.677114 |
| Thermal correction to Enthalpy | 0.678058 |
| Thermal correction to Gibbs energy | 0.586899 |
