| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(cc(c1OCc2cccc(c2)F)Cl)/C=C/3\C(=NC(=O)N(C3=O)c4ccc(cc4)F)[O-] |
| Molar mass | 511.08723 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.06595 |
| Number of basis functions | 580 |
| Zero Point Vibrational Energy | 0.423771 |
| InChI | InChI=1/C26H18ClF2N2O5/c1-2-35-22-13-16(12-21(27)23(22)36-14-15-4-3-5-18(29)10-15)11-20-24(32)30-26(34)31(25(20)33)19-8-6-17(28)7-9-19/h3-13H,2,14H2,1H3/b20-11+ |
| Number of occupied orbitals | 132 |
| Energy at 0K | -2136.254307 |
| Input SMILES | CCOc1cc(/C=C/2\C(=NC(=O)N(C2=O)c2ccc(cc2)F)[O-])cc(c1OCc1cccc(c1)F)Cl |
| Number of orbitals | 580 |
| Number of virtual orbitals | 448 |
| Standard InChI | InChI=1S/C26H18ClF2N2O5/c1-2-35-22-13-16(12-21(27)23(22)36-14-15-4-3-5-18(29)10-15)11-20-24(32)30-26(34)31(25(20)33)19-8-6-17(28)7-9-19/h3-13H,2,14H2,1H3/b20-11+ |
| Total Energy | -2136.224769 |
| Entropy | 3.309810D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2136.223825 |
| Standard InChI Key | InChIKey=VQSZDUHKMBIDCW-RGVLZGJSSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]([CH][C](Cl)[C]1OC[C]2[CH][CH][CH][C](F)[CH]2)\C=C3/C(=O)[N]C(=O)N([C]4[CH][CH][C](F)[CH][CH]4)C3=O |
| SMILES | CCO[C]1[CH][C]([CH][C]([C]1OC[C]1[CH][CH][CH][C]([CH]1)F)Cl)/C=C/1\[C](=O)[N][C](=O)N(C1=O)[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -2136.322507 |
| Thermal correction to Energy | 0.45331 |
| Thermal correction to Enthalpy | 0.454254 |
| Thermal correction to Gibbs energy | 0.355571 |
