| temp | 298.15 |
| method | RHF |
| smiles | c1cn[nH]c1[C@@H](c2cc3c(cc2F)NC(=O)CC3)Br |
| mol_mass | 323.00695 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 11.09535 |
| basis_count | 322 |
| energy_zpve | 0.243676 |
| final_inchi | InChI=1/C13H11BrFN3O/c14-13(10-3-4-16-18-10)8-5-7-1-2-12(19)17-11(7)6-9(8)15/h3-6,13H,1-2H2,(H,16,18)(H,17,19)/t13-/m1/s1/f/h17-18H |
| num_occ_orb | 81 |
| energy_at_0k | -3405.992187 |
| input_smiles | O=C1CCc2c(N1)cc(c(c2)[C@H](c1ccn[nH]1)Br)F |
| num_orbitals | 322 |
| num_virt_orb | 241 |
| final_std_inchi | InChI=1S/C13H11BrFN3O/c14-13(10-3-4-16-18-10)8-5-7-1-2-12(19)17-11(7)6-9(8)15/h3-6,13H,1-2H2,(H,16,18)(H,17,19)/t13-/m1/s1 |
| energy_thermochem | -3405.977171 |
| entropy_thermochem | 2.060037D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -3405.976227 |
| final_std_inchi_key | InChIKey=MKDHKUOMQPXYOC-CYBMUJFWSA-N |
| final_isomeric_smiles | F[C]1[CH][C]2NC(=O)CC[C]2[CH][C]1[C@@H](Br)[C]3[CH][CH][N]N3 |
| final_canonical_smiles | O=C1CC[C]2[C]([CH][C]([C]([CH]2)[C@H]([C]2[CH][CH][N][NH]2)Br)F)N1 |
| gibbs_energy_thermochem | -3406.037647 |
| thermal_correction_to_energy | 0.258692 |
| thermal_correction_to_enthalpy | 0.259636 |
| thermal_correction_to_gibbs_energy | 0.198216 |
