| temp | 298.15 |
| method | RHF |
| smiles | CC1(N)CNC1C1NC1CCN |
| mol_mass | 170.15315 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 15.81595 |
| basis_count | 216 |
| energy_zpve | 0.292033 |
| final_inchi | InChI=1/C8H18N4/c1-8(10)4-11-7(8)6-5(12-6)2-3-9/h5-7,11-12H,2-4,9-10H2,1H3/t5-,6-,7-,8+/m0/s1 |
| num_occ_orb | 47 |
| energy_at_0k | -530.828607 |
| input_smiles | CC1(N)CNC1C1NC1CCN |
| num_orbitals | 216 |
| num_virt_orb | 169 |
| final_std_inchi | InChI=1S/C8H18N4/c1-8(10)4-11-7(8)6-5(12-6)2-3-9/h5-7,11-12H,2-4,9-10H2,1H3/t5-,6-,7-,8+/m0/s1 |
| energy_thermochem | -530.816084 |
| entropy_thermochem | 1.776522D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -530.81514 |
| final_std_inchi_key | InChIKey=KORKSBQZSCURQX-DKXJUACHSA-N |
| final_isomeric_smiles | C[C@@]1(N)CN[C@H]1[C@H]2N[C@H]2CCN |
| final_canonical_smiles | NCC[C@@H]1N[C@@H]1[C@@H]1NC[C@@]1(C)N |
| gibbs_energy_thermochem | -530.868107 |
| thermal_correction_to_energy | 0.304556 |
| thermal_correction_to_enthalpy | 0.305501 |
| thermal_correction_to_gibbs_energy | 0.252534 |
