| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccccc1[C@@H]2C(=C(C(=O)N2CC=C)[O-])C(=O)c3ccc(cc3)F |
| Molar mass | 380.12981 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.23004 |
| Number of basis functions | 458 |
| Zero Point Vibrational Energy | 0.392894 |
| InChI | InChI=1/C22H19FNO4/c1-3-13-24-19(16-7-5-6-8-17(16)28-4-2)18(21(26)22(24)27)20(25)14-9-11-15(23)12-10-14/h3,5-12,19H,1,4,13H2,2H3/t19-/m1/s1 |
| Number of occupied orbitals | 100 |
| Energy at 0K | -1297.134233 |
| Input SMILES | C=CCN1C(=O)C(=C([C@H]1c1ccccc1OCC)C(=O)c1ccc(cc1)F)[O-] |
| Number of orbitals | 458 |
| Number of virtual orbitals | 358 |
| Standard InChI | InChI=1S/C22H19FNO4/c1-3-13-24-19(16-7-5-6-8-17(16)28-4-2)18(21(26)22(24)27)20(25)14-9-11-15(23)12-10-14/h3,5-12,19H,1,4,13H2,2H3/t19-/m1/s1 |
| Total Energy | -1297.110414 |
| Entropy | 2.724870D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1297.10947 |
| Standard InChI Key | InChIKey=WHMAKJWCGZGCCM-LJQANCHMSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][CH][CH][C]1[C@@H]2[C](C(=O)[C]3[CH][CH][C](F)[CH][CH]3)C(=O)C(=O)N2CC=C |
| SMILES | C=CCN1C(=O)[C]([C]([C](=O)[C]2[CH][CH][C]([CH][CH]2)F)[C@H]1[C]1[CH][CH][CH][CH][C]1OCC)=O |
| Gibbs energy | -1297.190712 |
| Thermal correction to Energy | 0.416713 |
| Thermal correction to Enthalpy | 0.417657 |
| Thermal correction to Gibbs energy | 0.336415 |
