| temp | 298.15 |
| method | RHF |
| smiles | C#CC[C@@](CO)(C(=O)[O-])[NH3+] |
| mol_mass | 143.05824 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 14.70002 |
| basis_count | 168 |
| energy_zpve | 0.164989 |
| final_inchi | InChI=1/C6H9NO3/c1-2-3-6(7,4-8)5(9)10/h1,8H,3-4H2,7H3/t6-/m1/s1 |
| num_occ_orb | 38 |
| energy_at_0k | -511.225574 |
| input_smiles | [O-]C(=O)[C@]([NH3+])(CO)CC#C |
| num_orbitals | 168 |
| num_virt_orb | 130 |
| final_std_inchi | InChI=1S/C6H9NO3/c1-2-3-6(7,4-8)5(9)10/h1,8H,3-4H2,7H3/t6-/m1/s1 |
| energy_thermochem | -511.215602 |
| entropy_thermochem | 1.562033D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -511.214658 |
| final_std_inchi_key | InChIKey=BEFYUOHJACZMCH-ZCFIWIBFSA-N |
| final_isomeric_smiles | [NH3][C@@](CO)(CC#C)C([O])=O |
| final_canonical_smiles | [NH3][C@@]([C]([O])=O)(CO)CC#C |
| gibbs_energy_thermochem | -511.26123 |
| thermal_correction_to_energy | 0.174961 |
| thermal_correction_to_enthalpy | 0.175905 |
| thermal_correction_to_gibbs_energy | 0.129333 |
