| temp | 298.15 |
| method | RHF |
| smiles | CCC[NH+]1c2cc3c(cc2NC[C@@H]1CC)OCCO3 |
| mol_mass | 263.17595 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 11.25209 |
| basis_count | 331 |
| energy_zpve | 0.400515 |
| final_inchi | InChI=1/C15H23N2O2/c1-3-5-17-11(4-2)10-16-12-8-14-15(9-13(12)17)19-7-6-18-14/h8-9,11,16-17H,3-7,10H2,1-2H3/t11-/m0/s1 |
| num_occ_orb | 71 |
| energy_at_0k | -839.417615 |
| input_smiles | CCC[NH+]1[C@@H](CC)CNc2c1cc1OCCOc1c2 |
| num_orbitals | 331 |
| num_virt_orb | 260 |
| final_std_inchi | InChI=1S/C15H23N2O2/c1-3-5-17-11(4-2)10-16-12-8-14-15(9-13(12)17)19-7-6-18-14/h8-9,11,16-17H,3-7,10H2,1-2H3/t11-/m0/s1 |
| energy_thermochem | -839.400806 |
| entropy_thermochem | 2.104209D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -839.399861 |
| final_std_inchi_key | InChIKey=QTUSTSCECDYMLW-NSHDSACASA-N |
| final_isomeric_smiles | CCC[NH]1[C]2[CH][C]3OCCO[C]3[CH][C]2NC[C@@H]1CC |
| final_canonical_smiles | CCC[NH]1[C@@H](CC)CN[C]2[C]1[CH][C]1[C]([CH]2)OCCO1 |
| gibbs_energy_thermochem | -839.462598 |
| thermal_correction_to_energy | 0.417325 |
| thermal_correction_to_enthalpy | 0.418269 |
| thermal_correction_to_gibbs_energy | 0.355532 |
