| temp | 298.15 |
| method | RHF |
| smiles | CC[C@H](c1nc(no1)c2cccc3c2cccc3)Br |
| mol_mass | 316.02112 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 9.98214 |
| basis_count | 326 |
| energy_zpve | 0.269091 |
| final_inchi | InChI=1/C15H13BrN2O/c1-2-13(16)15-17-14(18-19-15)12-9-5-7-10-6-3-4-8-11(10)12/h3-9,13H,2H2,1H3/t13-/m1/s1 |
| num_occ_orb | 80 |
| energy_at_0k | -3328.959532 |
| input_smiles | CC[C@H](c1onc(n1)c1cccc2c1cccc2)Br |
| num_orbitals | 326 |
| num_virt_orb | 246 |
| final_std_inchi | InChI=1S/C15H13BrN2O/c1-2-13(16)15-17-14(18-19-15)12-9-5-7-10-6-3-4-8-11(10)12/h3-9,13H,2H2,1H3/t13-/m1/s1 |
| energy_thermochem | -3328.944355 |
| entropy_thermochem | 2.101627D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -3328.943411 |
| final_std_inchi_key | InChIKey=SLMMKPSCAWMPMW-CYBMUJFWSA-N |
| final_isomeric_smiles | CC[C@@H](Br)C1=N[C]([N]O1)[C]2[CH]C=C[C]3C=C[CH][CH][C]23 |
| final_canonical_smiles | CC[C@H](C1=[N][C]([N]O1)[C]1[CH][CH]=[CH][C]2[C]1[CH][CH][CH]=[CH]2)Br |
| gibbs_energy_thermochem | -3329.006071 |
| thermal_correction_to_energy | 0.284267 |
| thermal_correction_to_enthalpy | 0.285211 |
| thermal_correction_to_gibbs_energy | 0.222552 |
