| temp | 298.15 |
| method | RHF |
| smiles | CN(Cc1ccc(s1)Br)C(=O)NCc2ccc(s2)Cl |
| mol_mass | 377.9263 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 11.75087 |
| basis_count | 336 |
| energy_zpve | 0.243297 |
| final_inchi | InChI=1/C12H12BrClN2OS2/c1-16(7-9-2-4-10(13)18-9)12(17)15-6-8-3-5-11(14)19-8/h2-5H,6-7H2,1H3,(H,15,17)/f/h15H |
| num_occ_orb | 95 |
| energy_at_0k | -4469.291656 |
| input_smiles | Clc1ccc(s1)CNC(=O)N(Cc1ccc(s1)Br)C |
| num_orbitals | 336 |
| num_virt_orb | 241 |
| final_std_inchi | InChI=1S/C12H12BrClN2OS2/c1-16(7-9-2-4-10(13)18-9)12(17)15-6-8-3-5-11(14)19-8/h2-5H,6-7H2,1H3,(H,15,17) |
| energy_thermochem | -4469.273119 |
| entropy_thermochem | 2.442462D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -4469.272174 |
| final_std_inchi_key | InChIKey=KRJNJGVRGIWKKC-UHFFFAOYSA-N |
| final_isomeric_smiles | CN(Cc1sc(Br)cc1)C(=O)NCc2sc(Cl)cc2 |
| final_canonical_smiles | ClC1=[CH][CH]=C(S1)CNC(=O)N(CC1=[CH][CH]=C(S1)Br)C |
| gibbs_energy_thermochem | -4469.344996 |
| thermal_correction_to_energy | 0.261835 |
| thermal_correction_to_enthalpy | 0.262779 |
| thermal_correction_to_gibbs_energy | 0.189958 |
