| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@](CCOC)(C(=O)[O-])Nc1c(cc(cc1Cl)Br)Cl |
| Molar mass | 367.94558 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.92964 |
| Number of basis functions | 334 |
| Zero Point Vibrational Energy | 0.254883 |
| InChI | InChI=1/C12H13BrCl2NO3/c1-12(11(17)18,3-4-19-2)16-10-8(14)5-7(13)6-9(10)15/h5-6,16H,3-4H2,1-2H3/t12-/m1/s1 |
| Number of occupied orbitals | 93 |
| Energy at 0K | -4229.629837 |
| Input SMILES | COCC[C@](C(=O)[O-])(Nc1c(Cl)cc(cc1Cl)Br)C |
| Number of orbitals | 334 |
| Number of virtual orbitals | 241 |
| Standard InChI | InChI=1S/C12H13BrCl2NO3/c1-12(11(17)18,3-4-19-2)16-10-8(14)5-7(13)6-9(10)15/h5-6,16H,3-4H2,1-2H3/t12-/m1/s1 |
| Total Energy | -4229.610904 |
| Entropy | 2.362770D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4229.60996 |
| Standard InChI Key | InChIKey=DGAJMKQMIRPSPP-GFCCVEGCSA-N |
| Final Isomeric SMILES | COCC[C@@](C)(N[C]1[C](Cl)[CH][C](Br)[CH][C]1Cl)[C]([O])[O] |
| SMILES | COCC[C@]([C]([O])[O])(N[C]1[C]([CH][C]([CH][C]1Cl)Br)Cl)C |
| Gibbs energy | -4229.680406 |
| Thermal correction to Energy | 0.273816 |
| Thermal correction to Enthalpy | 0.27476 |
| Thermal correction to Gibbs energy | 0.204314 |
