| temp | 298.15 |
| method | RHF |
| smiles | CC1N=CNC1(C)C1=CNC=N1 |
| mol_mass | 164.1062 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 13.77565 |
| basis_count | 204 |
| energy_zpve | 0.218206 |
| final_inchi | InChI=1/C8H18N4/c1-6-8(2,12-5-10-6)7-3-9-4-11-7/h6-7,9-12H,3-5H2,1-2H3/t6-,7+,8+/m1/s1 |
| num_occ_orb | 44 |
| energy_at_0k | -527.488441 |
| input_smiles | CC1N=CNC1(C)C1=CNC=N1 |
| num_orbitals | 204 |
| num_virt_orb | 160 |
| final_std_inchi | InChI=1S/C8H18N4/c1-6-8(2,12-5-10-6)7-3-9-4-11-7/h6-7,9-12H,3-5H2,1-2H3/t6-,7+,8+/m1/s1 |
| energy_thermochem | -527.478469 |
| entropy_thermochem | 1.564112D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -527.477525 |
| final_std_inchi_key | InChIKey=NVVMCFNSGUIRJF-CSMHCCOUSA-N |
| final_isomeric_smiles | C[C@H]1NCN[C@]1(C)[C@@H]2CNCN2 |
| final_canonical_smiles | C[C@H]1NCN[C@]1(C)[C@H]1NCNC1 |
| gibbs_energy_thermochem | -527.524159 |
| thermal_correction_to_energy | 0.228178 |
| thermal_correction_to_enthalpy | 0.229122 |
| thermal_correction_to_gibbs_energy | 0.182488 |
