| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC\1=NN(C(=O)/C1=C\c2ccc(c(c2)Cl)OCC(=O)Nc3ccccc3F)c4ccccc4 |
| Molar mass | 463.1099 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.06458 |
| Number of basis functions | 537 |
| Zero Point Vibrational Energy | 0.424078 |
| InChI | InChI=1/C25H19ClFN3O3/c1-16-19(25(32)30(29-16)18-7-3-2-4-8-18)13-17-11-12-23(20(26)14-17)33-15-24(31)28-22-10-6-5-9-21(22)27/h2-14H,15H2,1H3,(H,28,31)/b19-13-/f/h28H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1904.181097 |
| Input SMILES | O=C(Nc1ccccc1F)COc1ccc(cc1Cl)/C=C\1/C(=NN(C1=O)c1ccccc1)C |
| Number of orbitals | 537 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C25H19ClFN3O3/c1-16-19(25(32)30(29-16)18-7-3-2-4-8-18)13-17-11-12-23(20(26)14-17)33-15-24(31)28-22-10-6-5-9-21(22)27/h2-14H,15H2,1H3,(H,28,31)/b19-13- |
| Total Energy | -1904.154145 |
| Entropy | 3.101895D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1904.153201 |
| Standard InChI Key | InChIKey=ILTQYXJWJDGBST-UYRXBGFRSA-N |
| Final Isomeric SMILES | CC/1=NN([C]2[CH][CH][CH][CH][CH]2)C(=O)C1=C/[C]3[CH][CH][C](OCC(=O)N[C]4[CH][CH][CH][CH][C]4F)[C](Cl)[CH]3 |
| SMILES | O=C(N[C]1[CH][CH][CH][CH][C]1F)CO[C]1[CH][CH][C]([CH][C]1Cl)/C=C\1/C(=NN(C1=O)[C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -1904.245684 |
| Thermal correction to Energy | 0.45103 |
| Thermal correction to Enthalpy | 0.451975 |
| Thermal correction to Gibbs energy | 0.359492 |
