| temp | 298.15 |
| method | RHF |
| smiles | Cc1cc(cn2c1nc(c2C=O)C)Br |
| mol_mass | 251.98982 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 10.72038 |
| basis_count | 243 |
| energy_zpve | 0.185962 |
| final_inchi | InChI=1/C10H9BrN2O/c1-6-3-8(11)4-13-9(5-14)7(2)12-10(6)13/h3-5H,1-2H3 |
| num_occ_orb | 63 |
| energy_at_0k | -3137.383882 |
| input_smiles | O=Cc1c(C)nc2n1cc(Br)cc2C |
| num_orbitals | 243 |
| num_virt_orb | 180 |
| final_std_inchi | InChI=1S/C10H9BrN2O/c1-6-3-8(11)4-13-9(5-14)7(2)12-10(6)13/h3-5H,1-2H3 |
| energy_thermochem | -3137.371413 |
| entropy_thermochem | 1.806507D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -3137.370469 |
| final_std_inchi_key | InChIKey=SEUDXZVVMNPGJR-UHFFFAOYSA-N |
| final_isomeric_smiles | C[C]1[N][C]2N(C=C(Br)C=C2C)[C]1C=O |
| final_canonical_smiles | O=C[C]1[C]([N][C]2[C](=[CH][C](=CN12)Br)C)C |
| gibbs_energy_thermochem | -3137.42433 |
| thermal_correction_to_energy | 0.198432 |
| thermal_correction_to_enthalpy | 0.199376 |
| thermal_correction_to_gibbs_energy | 0.145514 |
