| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc(c1)C(F)(F)F)c2ccc(o2)/C=N/N=C\3/NC(=O)[C@@H](S3)Cc4cc(ccc4Cl)Cl |
| Molar mass | 511.01359 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.58541 |
| Number of basis functions | 535 |
| Zero Point Vibrational Energy | 0.352033 |
| InChI | InChI=1/C22H14Cl2F3N3O2S/c23-15-4-6-17(24)13(9-15)10-19-20(31)29-21(33-19)30-28-11-16-5-7-18(32-16)12-2-1-3-14(8-12)22(25,26)27/h1-9,11,19H,10H2,(H,29,30,31)/b28-11+/t19-/m0/s1/f/h29H/b28-11+,30-21- |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2768.761257 |
| Input SMILES | O=C1N/C(=N/N=C/c2ccc(o2)c2cccc(c2)C(F)(F)F)/S[C@H]1Cc1cc(Cl)ccc1Cl |
| Number of orbitals | 535 |
| Number of virtual orbitals | 405 |
| Standard InChI | InChI=1S/C22H14Cl2F3N3O2S/c23-15-4-6-17(24)13(9-15)10-19-20(31)29-21(33-19)30-28-11-16-5-7-18(32-16)12-2-1-3-14(8-12)22(25,26)27/h1-9,11,19H,10H2,(H,29,30,31)/b28-11+/t19-/m0/s1 |
| Total Energy | -2768.734238 |
| Entropy | 3.187322D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2768.733294 |
| Standard InChI Key | InChIKey=QRRWGRPMSKYHMA-DXDFFPPDSA-N |
| Final Isomeric SMILES | FC(F)(F)[C]1[CH][CH][CH][C]([CH]1)c2oc(cc2)/C=N/N=C3/NC(=O)[C@H](C[C]4[CH][C](Cl)[CH][CH][C]4Cl)S3 |
| SMILES | O=C1N/C(=N/N=C/C2=[CH][CH]=C(O2)[C]2[CH][CH][CH][C]([CH]2)C(F)(F)F)/S[C@H]1C[C]1[CH][C]([CH][CH][C]1Cl)Cl |
| Gibbs energy | -2768.828324 |
| Thermal correction to Energy | 0.379052 |
| Thermal correction to Enthalpy | 0.379996 |
| Thermal correction to Gibbs energy | 0.284966 |
