| temp | 298.15 |
| method | RHF |
| smiles | Cc1csc(n1)NC(=O)c2cc3cc(ccc3o2)Br |
| mol_mass | 335.95681 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 10.23085 |
| basis_count | 322 |
| energy_zpve | 0.213773 |
| final_inchi | InChI=1/C13H9BrN2O2S/c1-7-6-19-13(15-7)16-12(17)11-5-8-4-9(14)2-3-10(8)18-11/h2-6H,1H3,(H,15,16,17)/f/h16H |
| num_occ_orb | 84 |
| energy_at_0k | -3723.349706 |
| input_smiles | Brc1ccc2c(c1)cc(o2)C(=O)Nc1scc(n1)C |
| num_orbitals | 322 |
| num_virt_orb | 238 |
| final_std_inchi | InChI=1S/C13H9BrN2O2S/c1-7-6-19-13(15-7)16-12(17)11-5-8-4-9(14)2-3-10(8)18-11/h2-6H,1H3,(H,15,16,17) |
| energy_thermochem | -3723.334344 |
| entropy_thermochem | 2.083180D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -3723.3334 |
| final_std_inchi_key | InChIKey=JJRNURFDENPOPU-UHFFFAOYSA-N |
| final_isomeric_smiles | Cc1csc(NC(=O)C2=C[C]3[CH][C](Br)[CH][CH][C]3O2)n1 |
| final_canonical_smiles | O=C(C1=[CH][C]2[C]([CH][CH][C]([CH]2)Br)O1)N[C]1SC=[C]([N]=1)C |
| gibbs_energy_thermochem | -3723.39551 |
| thermal_correction_to_energy | 0.229135 |
| thermal_correction_to_enthalpy | 0.230079 |
| thermal_correction_to_gibbs_energy | 0.167969 |
