| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](C)C(=O)N(C)[C@H](CC)C(=O)[O-] |
| Molar mass | 200.12867 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.8747 |
| Number of basis functions | 246 |
| Zero Point Vibrational Energy | 0.295908 |
| InChI | InChI=1/C10H18NO3/c1-5-7(3)9(12)11(4)8(6-2)10(13)14/h7-8H,5-6H2,1-4H3/t7-,8+/m0/s1 |
| Number of occupied orbitals | 55 |
| Energy at 0K | -667.956525 |
| Input SMILES | CC[C@@H](C(=O)N([C@@H](C(=O)[O-])CC)C)C |
| Number of orbitals | 246 |
| Number of virtual orbitals | 191 |
| Standard InChI | InChI=1S/C10H18NO3/c1-5-7(3)9(12)11(4)8(6-2)10(13)14/h7-8H,5-6H2,1-4H3/t7-,8+/m0/s1 |
| Total Energy | -667.940815 |
| Entropy | 2.047929D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -667.939871 |
| Standard InChI Key | InChIKey=QBXSHOWCGXSZTN-JGVFFNPUSA-N |
| Final Isomeric SMILES | CC[C@H](C)C(=O)N(C)[C@H](CC)[C]([O])[O] |
| SMILES | CC[C@@H](C(=O)N([C@@H]([C]([O])[O])CC)C)C |
| Gibbs energy | -668.00093 |
| Thermal correction to Energy | 0.311618 |
| Thermal correction to Enthalpy | 0.312562 |
| Thermal correction to Gibbs energy | 0.251502 |
