| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCO/C(=C\1/[C@H](c2c3ccccc3ccc2O/C1=N\C(=O)C(F)(F)F)c4ccccc4)/[O-] |
| Molar mass | 440.11097 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.73262 |
| Number of basis functions | 514 |
| Zero Point Vibrational Energy | 0.390886 |
| InChI | InChI=1/C24H17F3NO4/c1-2-31-22(29)20-18(15-9-4-3-5-10-15)19-16-11-7-6-8-14(16)12-13-17(19)32-21(20)28-23(30)24(25,26)27/h3-13,18H,2H2,1H3/t18-/m0/s1 |
| Number of occupied orbitals | 114 |
| Energy at 0K | -1570.648897 |
| Input SMILES | CCO/C(=C/1\C(=N\C(=O)C(F)(F)F)\Oc2c([C@@H]1c1ccccc1)c1ccccc1cc2)/[O-] |
| Number of orbitals | 514 |
| Number of virtual orbitals | 400 |
| Standard InChI | InChI=1S/C24H17F3NO4/c1-2-31-22(29)20-18(15-9-4-3-5-10-15)19-16-11-7-6-8-14(16)12-13-17(19)32-21(20)28-23(30)24(25,26)27/h3-13,18H,2H2,1H3/t18-/m0/s1 |
| Total Energy | -1570.623471 |
| Entropy | 2.904578D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1570.622527 |
| Standard InChI Key | InChIKey=DAWPZIZUPPPWIN-SFHVURJKSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[C]([N]C(=O)C(F)(F)F)O[C]2C=C[C]3C=CC=C[C]3[C]2[C@@H]1[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | CCO[C]([C]1[C]([N][C](=O)C(F)(F)F)O[C]2[C]([C]3[CH]=[CH][CH]=[CH][C]3[CH]=[CH]2)[C@@H]1[C]1[CH][CH][CH][CH][CH]1)=O |
| Gibbs energy | -1570.709127 |
| Thermal correction to Energy | 0.416312 |
| Thermal correction to Enthalpy | 0.417256 |
| Thermal correction to Gibbs energy | 0.330656 |
