| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=C)[C@H]1CN[C@H](C(O)=O)[C@H]1C(O)=O |
| Molar mass | 199.08446 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.90735 |
| Number of basis functions | 236 |
| Zero Point Vibrational Energy | 0.239551 |
| InChI | InChI=1/C9H13NO4/c1-4(2)5-3-10-7(9(13)14)6(5)8(11)12/h5-7,10H,1,3H2,2H3,(H,11,12)(H,13,14)/t5-,6+,7+/m1/s1/f/h11,13H |
| Number of occupied orbitals | 53 |
| Energy at 0K | -702.049828 |
| Input SMILES | OC(=O)[C@H]1[C@H](CN[C@@H]1C(=O)O)C(=C)C |
| Number of orbitals | 236 |
| Number of virtual orbitals | 183 |
| Standard InChI | InChI=1S/C9H13NO4/c1-4(2)5-3-10-7(9(13)14)6(5)8(11)12/h5-7,10H,1,3H2,2H3,(H,11,12)(H,13,14)/t5-,6+,7+/m1/s1 |
| Total Energy | -702.036669 |
| Entropy | 1.896696D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -702.035725 |
| Standard InChI Key | InChIKey=MJUWVAFFSWEHNC-VQVTYTSYSA-N |
| Final Isomeric SMILES | CC(=C)[C@H]1CN[C@@H]([C@H]1C(O)=O)C(O)=O |
| SMILES | OC(=O)[C@H]1[C@H](CN[C@@H]1C(=O)O)C(=C)C |
| Gibbs energy | -702.092275 |
| Thermal correction to Energy | 0.252711 |
| Thermal correction to Enthalpy | 0.253655 |
| Thermal correction to Gibbs energy | 0.197104 |
