| temp | 298.15 |
| method | RHF |
| smiles | c1cc(c(c(c1)F)C(=O)[O-])NC(=O)C[C@H]2CCC[NH2+]2 |
| mol_mass | 266.10667 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 10.9193 |
| basis_count | 315 |
| energy_zpve | 0.295991 |
| final_inchi | InChI=1/C13H15FN2O3/c14-9-4-1-5-10(12(9)13(18)19)16-11(17)7-8-3-2-6-15-8/h1,4-5,8H,2-3,6-7,15H2,(H,16,17)/t8-/m1/s1/f/h16H |
| num_occ_orb | 70 |
| energy_at_0k | -933.615999 |
| input_smiles | O=C(C[C@H]1CCC[NH2+]1)Nc1cccc(c1C(=O)[O-])F |
| num_orbitals | 315 |
| num_virt_orb | 245 |
| final_std_inchi | InChI=1S/C13H15FN2O3/c14-9-4-1-5-10(12(9)13(18)19)16-11(17)7-8-3-2-6-15-8/h1,4-5,8H,2-3,6-7,15H2,(H,16,17)/t8-/m1/s1 |
| energy_thermochem | -933.600165 |
| entropy_thermochem | 2.134328D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -933.599221 |
| final_std_inchi_key | InChIKey=BDAQMOAMFSJNHZ-MRVPVSSYSA-N |
| final_isomeric_smiles | [O][C](C[C@H]1CCC[NH2]1)N[C]2[CH][CH][CH][C](F)[C]2C([O])=O |
| final_canonical_smiles | [O][C]([NH][C]1[CH][CH][CH][C]([C]1[C]([O])=O)F)C[C@H]1CCC[NH2]1 |
| gibbs_energy_thermochem | -933.662856 |
| thermal_correction_to_energy | 0.311824 |
| thermal_correction_to_enthalpy | 0.312768 |
| thermal_correction_to_gibbs_energy | 0.249134 |
