| temp | 298.15 |
| method | RHF |
| smiles | c1c(c(oc1[C@H](C[NH3+])N2CC[NH+](CC2)C3CC3)Br)Br |
| mol_mass | 393.00513 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 11.94216 |
| basis_count | 357 |
| energy_zpve | 0.372043 |
| final_inchi | InChI=1/C13H21Br2N3O/c14-10-7-12(19-13(10)15)11(8-16)18-5-3-17(4-6-18)9-1-2-9/h7,9,11,17H,1-6,8H2,16H3/t11-/m0/s1 |
| num_occ_orb | 98 |
| energy_at_0k | -5881.52441 |
| input_smiles | [NH3+]C[C@@H](c1oc(c(c1)Br)Br)N1CC[NH+](CC1)C1CC1 |
| num_orbitals | 357 |
| num_virt_orb | 259 |
| final_std_inchi | InChI=1S/C13H21Br2N3O/c14-10-7-12(19-13(10)15)11(8-16)18-5-3-17(4-6-18)9-1-2-9/h7,9,11,17H,1-6,8H2,16H3/t11-/m0/s1 |
| energy_thermochem | -5881.506358 |
| entropy_thermochem | 2.303237D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -5881.505414 |
| final_std_inchi_key | InChIKey=IAYVMFJRYTVRQX-NSHDSACASA-N |
| final_isomeric_smiles | [NH3]C[C@H](N1CC[NH](CC1)C2CC2)c3oc(Br)c(Br)c3 |
| final_canonical_smiles | [NH3]C[C@@H](C1=[CH][C](=[C]([Br])O1)Br)N1CC[N@H](CC1)C1CC1 |
| gibbs_energy_thermochem | -5881.574085 |
| thermal_correction_to_energy | 0.390095 |
| thermal_correction_to_enthalpy | 0.391039 |
| thermal_correction_to_gibbs_energy | 0.322369 |
