| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c2c(c1)OC[C@H]([C@H]2O)[NH+](C)CC(=O)[O-])C |
| Molar mass | 265.13141 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.02951 |
| Number of basis functions | 323 |
| Zero Point Vibrational Energy | 0.344817 |
| InChI | InChI=1/C14H19NO4/c1-8-4-9(2)13-11(5-8)19-7-10(14(13)18)15(3)6-12(16)17/h4-5,10,14-15,18H,6-7H2,1-3H3/t10-,14-/m1/s1 |
| Number of occupied orbitals | 71 |
| Energy at 0K | -894.739324 |
| Input SMILES | Cc1cc(C)c2c(c1)OC[C@H]([C@H]2O)[NH+](CC(=O)[O-])C |
| Number of orbitals | 323 |
| Number of virtual orbitals | 252 |
| Standard InChI | InChI=1S/C14H19NO4/c1-8-4-9(2)13-11(5-8)19-7-10(14(13)18)15(3)6-12(16)17/h4-5,10,14-15,18H,6-7H2,1-3H3/t10-,14-/m1/s1 |
| Total Energy | -894.721906 |
| Entropy | 2.154821D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -894.720962 |
| Standard InChI Key | InChIKey=SLVBAURZNUHRRS-QMTHXVAHSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](C)[C]2[C]([CH]1)OC[C@H]([C@H]2O)[NH](C)CC([O])=O |
| SMILES | O=[C]([O])C[NH]([C@@H]1CO[C]2[C]([C]([CH][C]([CH]2)C)C)[C@@H]1O)C |
| Gibbs energy | -894.785208 |
| Thermal correction to Energy | 0.362234 |
| Thermal correction to Enthalpy | 0.363179 |
| Thermal correction to Gibbs energy | 0.298932 |
