| temp | 298.15 |
| method | RHF |
| smiles | CC1N=CNC1C1NC2CC1C2 |
| mol_mass | 165.1266 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 14.6807 |
| basis_count | 210 |
| energy_zpve | 0.258493 |
| final_inchi | InChI=1/C9H17N3/c1-5-8(11-4-10-5)9-6-2-7(3-6)12-9/h5-12H,2-4H2,1H3/t5-,6-,7+,8-,9+/m1/s1 |
| num_occ_orb | 45 |
| energy_at_0k | -512.563675 |
| input_smiles | CC1N=CNC1C1NC2CC1C2 |
| num_orbitals | 210 |
| num_virt_orb | 165 |
| final_std_inchi | InChI=1S/C9H17N3/c1-5-8(11-4-10-5)9-6-2-7(3-6)12-9/h5-12H,2-4H2,1H3/t5-,6-,7+,8-,9+/m1/s1 |
| energy_thermochem | -512.554344 |
| entropy_thermochem | 1.525038D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -512.553399 |
| final_std_inchi_key | InChIKey=KOSIFQGKRSOJHW-ZEBDFXRSSA-N |
| final_isomeric_smiles | C[C@H]1NCN[C@H]1[C@H]2NC3CC2C3 |
| final_canonical_smiles | C[C@H]1NCN[C@H]1[C@H]1N[C@H]2C[C@@H]1C2 |
| gibbs_energy_thermochem | -512.598868 |
| thermal_correction_to_energy | 0.267825 |
| thermal_correction_to_enthalpy | 0.268769 |
| thermal_correction_to_gibbs_energy | 0.223301 |
