| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(cc1)/C=C(\C#N)/C(=N/c2nnc(s2)SCc3ccccc3F)/[O-] |
| Molar mass | 423.07496 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.98322 |
| Number of basis functions | 475 |
| Zero Point Vibrational Energy | 0.35429 |
| InChI | InChI=1/C21H16FN4OS2/c1-2-14-7-9-15(10-8-14)11-17(12-23)19(27)24-20-25-26-21(29-20)28-13-16-5-3-4-6-18(16)22/h3-11H,2,13H2,1H3/b17-11+ |
| Number of occupied orbitals | 110 |
| Energy at 0K | -1991.318602 |
| Input SMILES | N#C/C(=C\c1ccc(cc1)CC)/C(=N/c1nnc(s1)SCc1ccccc1F)/[O-] |
| Number of orbitals | 475 |
| Number of virtual orbitals | 365 |
| Standard InChI | InChI=1S/C21H16FN4OS2/c1-2-14-7-9-15(10-8-14)11-17(12-23)19(27)24-20-25-26-21(29-20)28-13-16-5-3-4-6-18(16)22/h3-11H,2,13H2,1H3/b17-11+ |
| Total Energy | -1991.293229 |
| Entropy | 3.049908D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1991.292285 |
| Standard InChI Key | InChIKey=WVIRBEHBZHLMFD-GZTJUZNOSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][C]([CH][CH]1)\C=C(/C#N)C(=O)[N][C]2[N]N=C(SC[C]3[CH][CH][CH][CH][C]3F)S2 |
| SMILES | N#C/C(=C\[C]1[CH][CH][C]([CH][CH]1)CC)/[C]([N][C]1[N]N=C(S1)SC[C]1[CH][CH][CH][CH][C]1F)=O |
| Gibbs energy | -1991.383218 |
| Thermal correction to Energy | 0.379663 |
| Thermal correction to Enthalpy | 0.380607 |
| Thermal correction to Gibbs energy | 0.289674 |
