| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1=C(N=C(/C(=C(\[O-])/OCC)/[C@H]1c2cc(ccc2OC(F)F)N)C)C |
| Molar mass | 409.1575 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.68337 |
| Number of basis functions | 481 |
| Zero Point Vibrational Energy | 0.443623 |
| InChI | InChI=1/C20H23F2N2O5/c1-5-27-18(25)15-10(3)24-11(4)16(19(26)28-6-2)17(15)13-9-12(23)7-8-14(13)29-20(21)22/h7-9,17,20H,5-6,23H2,1-4H3 |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1452.44875 |
| Input SMILES | CCO/C(=C\1/C(=NC(=C([C@@H]1c1cc(N)ccc1OC(F)F)C(=O)OCC)C)C)/[O-] |
| Number of orbitals | 481 |
| Number of virtual orbitals | 373 |
| Standard InChI | InChI=1S/C20H23F2N2O5/c1-5-27-18(25)15-10(3)24-11(4)16(19(26)28-6-2)17(15)13-9-12(23)7-8-14(13)29-20(21)22/h7-9,17,20H,5-6,23H2,1-4H3 |
| Total Energy | -1452.421144 |
| Entropy | 2.961697D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1452.420199 |
| Standard InChI Key | InChIKey=AGSFQWZNNRXDOH-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[C](C)[N][C](C)[C](C1[C]2[CH][C](N)[CH][CH][C]2OC(F)F)C(=O)OCC |
| SMILES | CCO[C]([C]1[C]([N][C]([C]([C](=O)OCC)[C@@H]1[C]1[CH][C]([CH][CH][C]1OC(F)F)N)C)C)=O |
| Gibbs energy | -1452.508502 |
| Thermal correction to Energy | 0.471229 |
| Thermal correction to Enthalpy | 0.472173 |
| Thermal correction to Gibbs energy | 0.38387 |
