| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C#CC[C@@](CO)(C(=O)[O-])[NH3+] |
| Molar mass | 143.05824 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.70002 |
| Number of basis functions | 168 |
| Zero Point Vibrational Energy | 0.164989 |
| InChI | InChI=1/C6H9NO3/c1-2-3-6(7,4-8)5(9)10/h1,8H,3-4H2,7H3/t6-/m1/s1 |
| Number of occupied orbitals | 38 |
| Energy at 0K | -511.225574 |
| Input SMILES | [O-]C(=O)[C@]([NH3+])(CO)CC#C |
| Number of orbitals | 168 |
| Number of virtual orbitals | 130 |
| Standard InChI | InChI=1S/C6H9NO3/c1-2-3-6(7,4-8)5(9)10/h1,8H,3-4H2,7H3/t6-/m1/s1 |
| Total Energy | -511.215602 |
| Entropy | 1.562033D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.214658 |
| Standard InChI Key | InChIKey=BEFYUOHJACZMCH-ZCFIWIBFSA-N |
| Final Isomeric SMILES | [NH3][C@@](CO)(CC#C)C([O])=O |
| SMILES | [NH3][C@@]([C]([O])=O)(CO)CC#C |
| Gibbs energy | -511.26123 |
| Thermal correction to Energy | 0.174961 |
| Thermal correction to Enthalpy | 0.175905 |
| Thermal correction to Gibbs energy | 0.129333 |
