| temp | 298.15 |
| method | RHF |
| smiles | c1c(c(sc1Br)Br)S(=O)(=O)NCC2(CCCCC2)[NH3+] |
| mol_mass | 430.90982 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 11.01916 |
| basis_count | 357 |
| energy_zpve | 0.308192 |
| final_inchi | InChI=1/C11H17Br2N2O2S2/c12-9-6-8(10(13)18-9)19(16,17)15-7-11(14)4-2-1-3-5-11/h6H,1-5,7H2,14H3,(H,15,16,17)/f/h15H |
| num_occ_orb | 107 |
| energy_at_0k | -6619.245156 |
| input_smiles | [NH3+]C1(CCCCC1)CNS(=O)(=O)c1cc(sc1Br)Br |
| num_orbitals | 357 |
| num_virt_orb | 250 |
| final_std_inchi | InChI=1S/C11H17Br2N2O2S2/c12-9-6-8(10(13)18-9)19(16,17)15-7-11(14)4-2-1-3-5-11/h6H,1-5,7H2,14H3,(H,15,16,17) |
| energy_thermochem | -6619.226499 |
| entropy_thermochem | 2.327184D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -6619.225554 |
| final_std_inchi_key | InChIKey=FBCKBFOVHPNEDA-UHFFFAOYSA-N |
| final_isomeric_smiles | [NH3]C1(CCCCC1)CN[S]([O])(=O)[C]2C=C(Br)S[C]2Br |
| final_canonical_smiles | BrC1=[CH][C]([C](S1)Br)[S@]([O])(=O)NCC1([NH3])CCCCC1 |
| gibbs_energy_thermochem | -6619.294939 |
| thermal_correction_to_energy | 0.32685 |
| thermal_correction_to_enthalpy | 0.327794 |
| thermal_correction_to_gibbs_energy | 0.25841 |
