| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)c2ccc(o2)/C=N/N=C/3\NC(=O)[C@H](S3)Cc4ccc(c(c4)C(F)(F)F)Cl)Cl |
| Molar mass | 511.01359 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.12664 |
| Number of basis functions | 535 |
| Zero Point Vibrational Energy | 0.352009 |
| InChI | InChI=1/C22H14Cl2F3N3O2S/c23-16-4-2-1-3-14(16)18-8-6-13(32-18)11-28-30-21-29-20(31)19(33-21)10-12-5-7-17(24)15(9-12)22(25,26)27/h1-9,11,19H,10H2,(H,29,30,31)/b28-11+/t19-/m1/s1/f/h29H/b28-11+,30-21+ |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2768.748747 |
| Input SMILES | O=C1N/C(=N\N=C\c2ccc(o2)c2ccccc2Cl)/S[C@@H]1Cc1ccc(c(c1)C(F)(F)F)Cl |
| Number of orbitals | 535 |
| Number of virtual orbitals | 405 |
| Standard InChI | InChI=1S/C22H14Cl2F3N3O2S/c23-16-4-2-1-3-14(16)18-8-6-13(32-18)11-28-30-21-29-20(31)19(33-21)10-12-5-7-17(24)15(9-12)22(25,26)27/h1-9,11,19H,10H2,(H,29,30,31)/b28-11+/t19-/m1/s1 |
| Total Energy | -2768.721837 |
| Entropy | 3.112661D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2768.720892 |
| Standard InChI Key | InChIKey=FDCBVGUKMKSZHU-DUVZWTOYSA-N |
| Final Isomeric SMILES | FC(F)(F)[C]1[CH][C]([CH][CH][C]1Cl)C[C@H]2SC(/NC2=O)=N/N=C/c3oc(cc3)[C]4[CH][CH][CH][CH][C]4Cl |
| SMILES | O=C1N/C(=N\N=C\C2=[CH][CH]=C(O2)[C]2[CH][CH][CH][CH][C]2Cl)/S[C@@H]1C[C]1[CH][CH][C]([C]([CH]1)C(F)(F)F)Cl |
| Gibbs energy | -2768.813696 |
| Thermal correction to Energy | 0.378919 |
| Thermal correction to Enthalpy | 0.379863 |
| Thermal correction to Gibbs energy | 0.28706 |
