| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)OC)C(=O)C[NH+](C)[C@H](C)C(C)C |
| Molar mass | 264.19635 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.60474 |
| Number of basis functions | 337 |
| Zero Point Vibrational Energy | 0.430675 |
| InChI | InChI=1/C16H26NO2/c1-11(2)13(4)17(5)10-15(18)14-8-7-12(3)9-16(14)19-6/h7-9,11,13,17H,10H2,1-6H3/t13-/m1/s1 |
| Number of occupied orbitals | 72 |
| Energy at 0K | -824.566685 |
| Input SMILES | COc1cc(C)ccc1C(=O)C[NH+]([C@@H](C(C)C)C)C |
| Number of orbitals | 337 |
| Number of virtual orbitals | 265 |
| Standard InChI | InChI=1S/C16H26NO2/c1-11(2)13(4)17(5)10-15(18)14-8-7-12(3)9-16(14)19-6/h7-9,11,13,17H,10H2,1-6H3/t13-/m1/s1 |
| Total Energy | -824.546569 |
| Entropy | 2.412041D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -824.545625 |
| Standard InChI Key | InChIKey=AXPWKKSUNFDZJZ-CYBMUJFWSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C](C)[CH][CH][C]1C(=O)C[NH](C)[C@H](C)C(C)C |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1C(=O)C[NH]([C@@H](C(C)C)C)C)C |
| Gibbs energy | -824.61754 |
| Thermal correction to Energy | 0.450791 |
| Thermal correction to Enthalpy | 0.451735 |
| Thermal correction to Gibbs energy | 0.37982 |
