| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(c(c1)Cl)Oc2ccc(cc2)[C@@H](C[NH3+])O)Cl |
| Molar mass | 298.04016 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.30706 |
| Number of basis functions | 321 |
| Zero Point Vibrational Energy | 0.279758 |
| InChI | InChI=1/C14H14Cl2NO2/c15-11-2-1-3-12(16)14(11)19-10-6-4-9(5-7-10)13(18)8-17/h1-7,13,18H,8H2,17H3/t13-/m1/s1 |
| Number of occupied orbitals | 77 |
| Energy at 0K | -1660.934576 |
| Input SMILES | [NH3+]C[C@H](c1ccc(cc1)Oc1c(Cl)cccc1Cl)O |
| Number of orbitals | 321 |
| Number of virtual orbitals | 244 |
| Standard InChI | InChI=1S/C14H14Cl2NO2/c15-11-2-1-3-12(16)14(11)19-10-6-4-9(5-7-10)13(18)8-17/h1-7,13,18H,8H2,17H3/t13-/m1/s1 |
| Total Energy | -1660.917928 |
| Entropy | 2.173403D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1660.916984 |
| Standard InChI Key | InChIKey=SCDSXEMJWOTMGI-CYBMUJFWSA-N |
| Final Isomeric SMILES | [NH3]C[C@@H](O)[C]1[CH][CH][C]([CH][CH]1)O[C]2[C](Cl)[CH][CH][CH][C]2Cl |
| SMILES | [NH3]C[C@H]([C]1[CH][CH][C]([CH][CH]1)O[C]1[C]([CH][CH][CH][C]1Cl)Cl)O |
| Gibbs energy | -1660.981784 |
| Thermal correction to Energy | 0.296406 |
| Thermal correction to Enthalpy | 0.29735 |
| Thermal correction to Gibbs energy | 0.23255 |
