| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)N1CCO[C@@H](C1)C(=O)[O-])[NH3+] |
| Molar mass | 202.09536 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.87548 |
| Number of basis functions | 238 |
| Zero Point Vibrational Energy | 0.25371 |
| InChI | InChI=1/C8H14N2O4/c1-5(9)7(11)10-2-3-14-6(4-10)8(12)13/h5-6H,2-4H2,1,9H3/t5-,6-/m0/s1 |
| Number of occupied orbitals | 54 |
| Energy at 0K | -719.091083 |
| Input SMILES | [O-]C(=O)[C@H]1OCCN(C1)C(=O)[C@@H]([NH3+])C |
| Number of orbitals | 238 |
| Number of virtual orbitals | 184 |
| Standard InChI | InChI=1S/C8H14N2O4/c1-5(9)7(11)10-2-3-14-6(4-10)8(12)13/h5-6H,2-4H2,1,9H3/t5-,6-/m0/s1 |
| Total Energy | -719.077967 |
| Entropy | 1.848734D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -719.077023 |
| Standard InChI Key | InChIKey=JCDVABAJFZJMQX-WDSKDSINSA-N |
| Final Isomeric SMILES | C[C@H]([NH3])[C]([O])N1CCO[C@@H](C1)C([O])=O |
| SMILES | O=[C]([O])[C@H]1OCC[N]([C]([O])[C@@H]([NH3])C)C1 |
| Gibbs energy | -719.132143 |
| Thermal correction to Energy | 0.266826 |
| Thermal correction to Enthalpy | 0.26777 |
| Thermal correction to Gibbs energy | 0.21265 |
