| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(cc(c1OC)Cl)[C@H](C[NH3+])N |
| Molar mass | 215.09512 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.81209 |
| Number of basis functions | 246 |
| Zero Point Vibrational Energy | 0.277251 |
| InChI | InChI=1/C10H16ClN2O/c1-6-3-7(9(13)5-12)4-8(11)10(6)14-2/h3-4,9H,5,13H2,1-2,12H3/t9-/m0/s1 |
| Number of occupied orbitals | 57 |
| Energy at 0K | -1030.733623 |
| Input SMILES | [NH3+]C[C@@H](c1cc(C)c(c(c1)Cl)OC)N |
| Number of orbitals | 246 |
| Number of virtual orbitals | 189 |
| Standard InChI | InChI=1S/C10H16ClN2O/c1-6-3-7(9(13)5-12)4-8(11)10(6)14-2/h3-4,9H,5,13H2,1-2,12H3/t9-/m0/s1 |
| Total Energy | -1030.719095 |
| Entropy | 1.929834D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1030.718151 |
| Standard InChI Key | InChIKey=LZBNORIZQKXYTG-VIFPVBQESA-N |
| Final Isomeric SMILES | CO[C]1[C](C)[CH][C]([CH][C]1Cl)[C@@H](N)C[NH3] |
| SMILES | [NH3]C[C@@H]([C]1[CH][C]([C]([C]([CH]1)Cl)OC)C)N |
| Gibbs energy | -1030.775689 |
| Thermal correction to Energy | 0.291779 |
| Thermal correction to Enthalpy | 0.292723 |
| Thermal correction to Gibbs energy | 0.235185 |
