| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCCn1c(c(c(c(c1=O)C#N)C)C(=O)[C@@H](CC)Oc2ccccc2F)[O-] |
| Molar mass | 399.17201 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.60909 |
| Number of basis functions | 483 |
| Zero Point Vibrational Energy | 0.458447 |
| InChI | InChI=1/C22H24FN2O4/c1-4-6-9-12-25-21(27)15(13-24)14(3)19(22(25)28)20(26)17(5-2)29-18-11-8-7-10-16(18)23/h7-8,10-11,17H,4-6,9,12H2,1-3H3/t17-/m1/s1 |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1354.499813 |
| Input SMILES | CCCCCn1c([O-])c(C(=O)[C@H](Oc2ccccc2F)CC)c(c(c1=O)C#N)C |
| Number of orbitals | 483 |
| Number of virtual orbitals | 377 |
| Standard InChI | InChI=1S/C22H24FN2O4/c1-4-6-9-12-25-21(27)15(13-24)14(3)19(22(25)28)20(26)17(5-2)29-18-11-8-7-10-16(18)23/h7-8,10-11,17H,4-6,9,12H2,1-3H3/t17-/m1/s1 |
| Total Energy | -1354.472723 |
| Entropy | 3.001241D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1354.471779 |
| Standard InChI Key | InChIKey=FXBWVQWSTZPEIO-QGZVFWFLSA-N |
| Final Isomeric SMILES | CCCCCN1[C]([O])[C]([C](C)[C](C#N)C1=O)C(=O)[C@@H](CC)O[C]2[CH][CH][CH][CH][C]2F |
| SMILES | CCCCCN1[C](=O)[C]([C]([C]([C]1[O])C(=O)[C@H](O[C]1[CH][CH][CH][CH][C]1F)CC)C)C#N |
| Gibbs energy | -1354.561261 |
| Thermal correction to Energy | 0.485538 |
| Thermal correction to Enthalpy | 0.486482 |
| Thermal correction to Gibbs energy | 0.397 |
