| temp | 298.15 |
| method | RHF |
| smiles | Cc1ccccc1N(C)C(=O)c2cc(cnc2N)Br |
| mol_mass | 319.03202 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 10.95984 |
| basis_count | 328 |
| energy_zpve | 0.279055 |
| final_inchi | InChI=1/C14H14BrN3O/c1-9-5-3-4-6-12(9)18(2)14(19)11-7-10(15)8-17-13(11)16/h3-8H,1-2H3,(H2,16,17)/f/h16H2 |
| num_occ_orb | 81 |
| energy_at_0k | -3346.145509 |
| input_smiles | Brc1cnc(c(c1)C(=O)N(c1ccccc1C)C)N |
| num_orbitals | 328 |
| num_virt_orb | 247 |
| final_std_inchi | InChI=1S/C14H14BrN3O/c1-9-5-3-4-6-12(9)18(2)14(19)11-7-10(15)8-17-13(11)16/h3-8H,1-2H3,(H2,16,17) |
| energy_thermochem | -3346.128789 |
| entropy_thermochem | 2.158477D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -3346.127845 |
| final_std_inchi_key | InChIKey=QVTCVNGLPBBYSP-UHFFFAOYSA-N |
| final_isomeric_smiles | C[C]1[CH][CH][CH][CH][C]1N(C)C(=O)[C]2[CH][C](Br)[CH][N][C]2N |
| final_canonical_smiles | Br[C]1[CH][N][C]([C]([CH]1)C(=O)N([C]1[CH][CH][CH][CH][C]1C)C)[NH2] |
| gibbs_energy_thermochem | -3346.1922 |
| thermal_correction_to_energy | 0.295775 |
| thermal_correction_to_enthalpy | 0.296719 |
| thermal_correction_to_gibbs_energy | 0.232364 |
