| temp | 298.15 |
| method | RHF |
| smiles | CCC[C@H](C)N(C)c1cc2c(cc1N)OCC(=O)N2 |
| mol_mass | 263.16338 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 11.18787 |
| basis_count | 327 |
| energy_zpve | 0.368551 |
| final_inchi | InChI=1/C14H21N3O2/c1-4-5-9(2)17(3)12-7-11-13(6-10(12)15)19-8-14(18)16-11/h6-7,9H,4-5,8,15H2,1-3H3,(H,16,18)/t9-/m0/s1/f/h16H |
| num_occ_orb | 71 |
| energy_at_0k | -855.082648 |
| input_smiles | CN(c1cc2NC(=O)COc2cc1N)[C@H](CCC)C |
| num_orbitals | 327 |
| num_virt_orb | 256 |
| final_std_inchi | InChI=1S/C14H21N3O2/c1-4-5-9(2)17(3)12-7-11-13(6-10(12)15)19-8-14(18)16-11/h6-7,9H,4-5,8,15H2,1-3H3,(H,16,18)/t9-/m0/s1 |
| energy_thermochem | -855.064659 |
| entropy_thermochem | 2.173839D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -855.063715 |
| final_std_inchi_key | InChIKey=STHJRTLHYPBAQK-VIFPVBQESA-N |
| final_isomeric_smiles | CCC[C@H](C)N(C)[C]1[CH][C]2NC(=O)CO[C]2[CH][C]1N |
| final_canonical_smiles | CN([C]1[CH][C]2[C]([CH][C]1N)OCC(=O)N2)[C@H](CCC)C |
| gibbs_energy_thermochem | -855.128528 |
| thermal_correction_to_energy | 0.38654 |
| thermal_correction_to_enthalpy | 0.387484 |
| thermal_correction_to_gibbs_energy | 0.322671 |
