| temp | 298.15 |
| method | RHF |
| smiles | CC1(N)CN(C1)C1=CN=CC=N1 |
| mol_mass | 164.1062 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 11.23712 |
| basis_count | 204 |
| energy_zpve | 0.217261 |
| final_inchi | InChI=1/C8H18N4/c1-8(9)5-12(6-8)7-4-10-2-3-11-7/h7,10-11H,2-6,9H2,1H3/t7-/m0/s1 |
| num_occ_orb | 44 |
| energy_at_0k | -527.463056 |
| input_smiles | CC1(N)CN(C1)C1=CN=CC=N1 |
| num_orbitals | 204 |
| num_virt_orb | 160 |
| final_std_inchi | InChI=1S/C8H18N4/c1-8(9)5-12(6-8)7-4-10-2-3-11-7/h7,10-11H,2-6,9H2,1H3/t7-/m0/s1 |
| energy_thermochem | -527.452877 |
| entropy_thermochem | 1.593762D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -527.451933 |
| final_std_inchi_key | InChIKey=QUAXILDGLXADOM-ZETCQYMHSA-N |
| final_isomeric_smiles | C[C@]1(N)CN(C1)[C@H]2CNCCN2 |
| final_canonical_smiles | C[C@]1(N)C[N@@](C1)[C@H]1CNCCN1 |
| gibbs_energy_thermochem | -527.499451 |
| thermal_correction_to_energy | 0.22744 |
| thermal_correction_to_enthalpy | 0.228385 |
| thermal_correction_to_gibbs_energy | 0.180867 |
