| temp | 298.15 |
| method | RHF |
| smiles | c1cc([nH]c1)[C@@H]2CCCN2C(=O)c3cc(c(s3)Br)Br |
| mol_mass | 401.90371 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 9.78486 |
| basis_count | 343 |
| energy_zpve | 0.24856 |
| final_inchi | InChI=1/C13H12Br2N2OS/c14-8-7-11(19-12(8)15)13(18)17-6-2-4-10(17)9-3-1-5-16-9/h1,3,5,7,10,16H,2,4,6H2/t10-/m0/s1 |
| num_occ_orb | 99 |
| energy_at_0k | -6220.045544 |
| input_smiles | O=C(N1CCC[C@H]1c1[nH]ccc1)c1sc(c(c1)Br)Br |
| num_orbitals | 343 |
| num_virt_orb | 244 |
| final_std_inchi | InChI=1S/C13H12Br2N2OS/c14-8-7-11(19-12(8)15)13(18)17-6-2-4-10(17)9-3-1-5-16-9/h1,3,5,7,10,16H,2,4,6H2/t10-/m0/s1 |
| energy_thermochem | -6220.028647 |
| entropy_thermochem | 2.252222D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -6220.027703 |
| final_std_inchi_key | InChIKey=MMLCKHIWAUTBQJ-JTQLQIEISA-N |
| final_isomeric_smiles | Brc1sc(cc1Br)C(=O)N2CCC[C@H]2c3[nH]ccc3 |
| final_canonical_smiles | O=C(N1CCC[C@H]1C1=[CH][CH]=CN1)C1=[CH][C](=C(S1)Br)Br |
| gibbs_energy_thermochem | -6220.094853 |
| thermal_correction_to_energy | 0.265458 |
| thermal_correction_to_enthalpy | 0.266402 |
| thermal_correction_to_gibbs_energy | 0.199252 |
