| temp | 298.15 |
| method | RHF |
| smiles | CC1(N)C(N)C1C1C=NN2CC12 |
| mol_mass | 166.12185 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 13.69402 |
| basis_count | 208 |
| energy_zpve | 0.241211 |
| final_inchi | InChI=1/C8H16N4/c1-8(10)6(7(8)9)4-2-11-12-3-5(4)12/h4-7,11H,2-3,9-10H2,1H3/t4-,5-,6+,7-,8-,12-/m0/s1 |
| num_occ_orb | 45 |
| energy_at_0k | -528.498775 |
| input_smiles | CC1(N)C(N)C1C1C=NN2CC12 |
| num_orbitals | 208 |
| num_virt_orb | 163 |
| final_std_inchi | InChI=1S/C8H16N4/c1-8(10)6(7(8)9)4-2-11-12-3-5(4)12/h4-7,11H,2-3,9-10H2,1H3/t4-,5-,6+,7-,8-,12-/m0/s1 |
| energy_thermochem | -528.488272 |
| entropy_thermochem | 1.604629D-04 |
| num_imaginary_freq | 1 |
| enthalpy_thermochem | -528.487327 |
| final_std_inchi_key | InChIKey=XDODAIFKGWKHDR-SUYDPCIISA-N |
| final_isomeric_smiles | C[C@@]1(N)[C@@H](N)[C@H]1[C@H]2CNN3C[C@@H]23 |
| final_canonical_smiles | N[C@H]1[C@H]([C@]1(C)N)[C@H]1CN[N@@]2[C@H]1C2 |
| gibbs_energy_thermochem | -528.535169 |
| thermal_correction_to_energy | 0.251715 |
| thermal_correction_to_enthalpy | 0.252659 |
| thermal_correction_to_gibbs_energy | 0.204818 |
