| temp | 298.15 |
| method | RHF |
| smiles | CN1[C@H](OC(=N1)c2ccncc2)c3ccccc3F |
| mol_mass | 257.09644 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 11.12665 |
| basis_count | 309 |
| energy_zpve | 0.258877 |
| final_inchi | InChI=1/C14H12FN3O/c1-18-14(11-4-2-3-5-12(11)15)19-13(17-18)10-6-8-16-9-7-10/h2-9,14H,1H3/t14-/m1/s1 |
| num_occ_orb | 67 |
| energy_at_0k | -874.489728 |
| input_smiles | CN1N=C(O[C@@H]1c1ccccc1F)c1ccncc1 |
| num_orbitals | 309 |
| num_virt_orb | 242 |
| final_std_inchi | InChI=1S/C14H12FN3O/c1-18-14(11-4-2-3-5-12(11)15)19-13(17-18)10-6-8-16-9-7-10/h2-9,14H,1H3/t14-/m1/s1 |
| energy_thermochem | -874.475427 |
| entropy_thermochem | 1.989569D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -874.474482 |
| final_std_inchi_key | InChIKey=XMEPQIBLZBGBTL-CQSZACIVSA-N |
| final_isomeric_smiles | CN1N=C(O[C@@H]1[C]2[CH][CH][CH][CH][C]2F)[C]3[CH][CH][N][CH][CH]3 |
| final_canonical_smiles | CN1N=C(O[C@@H]1[C]1[CH][CH][CH][CH][C]1F)[C]1[CH][CH][N][CH][CH]1 |
| gibbs_energy_thermochem | -874.533801 |
| thermal_correction_to_energy | 0.273178 |
| thermal_correction_to_enthalpy | 0.274122 |
| thermal_correction_to_gibbs_energy | 0.214803 |
