| temp | 298.15 |
| method | RHF |
| smiles | c1cc2c(cc1C(=O)Nc3ccc(cn3)Br)OCO2 |
| mol_mass | 319.97965 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 11.24039 |
| basis_count | 318 |
| energy_zpve | 0.21851 |
| final_inchi | InChI=1/C13H9BrN2O3/c14-9-2-4-12(15-6-9)16-13(17)8-1-3-10-11(5-8)19-7-18-10/h1-6H,7H2,(H,15,16,17)/f/h16H |
| num_occ_orb | 80 |
| energy_at_0k | -3400.680306 |
| input_smiles | Brc1ccc(nc1)NC(=O)c1ccc2c(c1)OCO2 |
| num_orbitals | 318 |
| num_virt_orb | 238 |
| final_std_inchi | InChI=1S/C13H9BrN2O3/c14-9-2-4-12(15-6-9)16-13(17)8-1-3-10-11(5-8)19-7-18-10/h1-6H,7H2,(H,15,16,17) |
| energy_thermochem | -3400.665626 |
| entropy_thermochem | 2.056247D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -3400.664682 |
| final_std_inchi_key | InChIKey=KATYZVRIPDDXDG-UHFFFAOYSA-N |
| final_isomeric_smiles | Br[C]1[CH][CH][C]([N][CH]1)NC(=O)[C]2[CH][CH][C]3OCO[C]3[CH]2 |
| final_canonical_smiles | Br[C]1[CH][CH][C]([N][CH]1)NC(=O)[C]1[CH][CH][C]2[C]([CH]1)OCO2 |
| gibbs_energy_thermochem | -3400.725989 |
| thermal_correction_to_energy | 0.23319 |
| thermal_correction_to_enthalpy | 0.234134 |
| thermal_correction_to_gibbs_energy | 0.172827 |
