| temp | 298.15 |
| method | RHF |
| smiles | CSCC[C@H](C(=O)NCc1cc(cs1)Br)NC(=O)N |
| mol_mass | 364.98673 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 12.12502 |
| basis_count | 340 |
| energy_zpve | 0.293791 |
| final_inchi | InChI=1/C11H16BrN3O2S2/c1-18-3-2-9(15-11(13)17)10(16)14-5-8-4-7(12)6-19-8/h4,6,9H,2-3,5H2,1H3,(H,14,16)(H3,13,15,17)/t9-/m1/s1/f/h14-15H,13H2 |
| num_occ_orb | 93 |
| energy_at_0k | -4103.582188 |
| input_smiles | CSCC[C@H](C(=O)NCc1cc(cs1)Br)NC(=O)N |
| num_orbitals | 340 |
| num_virt_orb | 247 |
| final_std_inchi | InChI=1S/C11H16BrN3O2S2/c1-18-3-2-9(15-11(13)17)10(16)14-5-8-4-7(12)6-19-8/h4,6,9H,2-3,5H2,1H3,(H,14,16)(H3,13,15,17)/t9-/m1/s1 |
| energy_thermochem | -4103.561554 |
| entropy_thermochem | 2.605769D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -4103.56061 |
| final_std_inchi_key | InChIKey=ICNVKVGKSRVKJM-SECBINFHSA-N |
| final_isomeric_smiles | CSCC[C@@H](NC(N)=O)C(=O)NCc1scc(Br)c1 |
| final_canonical_smiles | CSCC[C@H](C(=O)NC[C]1SC=[C]([CH]=1)Br)NC(=O)N |
| gibbs_energy_thermochem | -4103.638301 |
| thermal_correction_to_energy | 0.314426 |
| thermal_correction_to_enthalpy | 0.31537 |
| thermal_correction_to_gibbs_energy | 0.237679 |
