| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](C(=O)[O-])Oc1ccc(cc1OC)/C=C/2\C(=O)N(C(=S)S2)NC(=O)c3ccccc3F |
| Molar mass | 489.05903 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.15029 |
| Number of basis functions | 539 |
| Zero Point Vibrational Energy | 0.400799 |
| InChI | InChI=1/C22H19FN2O6S2/c1-3-15(21(28)29)31-16-9-8-12(10-17(16)30-2)11-18-20(27)25(22(32)33-18)24-19(26)13-6-4-5-7-14(13)23/h4-11,15,32H,3H2,1-2H3,(H,24,26)/t15-/m0/s1/f/h24H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2295.712221 |
| Input SMILES | CC[C@@H](C(=O)[O-])Oc1ccc(cc1OC)/C=C\1/SC(=S)N(C1=O)NC(=O)c1ccccc1F |
| Number of orbitals | 539 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C22H19FN2O6S2/c1-3-15(21(28)29)31-16-9-8-12(10-17(16)30-2)11-18-20(27)25(22(32)33-18)24-19(26)13-6-4-5-7-14(13)23/h4-11,15,32H,3H2,1-2H3,(H,24,26)/t15-/m0/s1 |
| Total Energy | -2295.682842 |
| Entropy | 3.264229D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2295.681898 |
| Standard InChI Key | InChIKey=BRCGJKFONOHMQZ-HNNXBMFYSA-N |
| Final Isomeric SMILES | CC[C@H](O[C]1[CH][CH][C]([CH][C]1OC)C=C2S[C](S)N(NC(=O)[C]3[CH][CH][CH][CH][C]3F)C2=O)C([O])=O |
| SMILES | CC[C@@H]([C]([O])=O)O[C]1[CH][CH][C]([CH][C]1OC)[CH]=C\1/S[C](S)N(C1=O)NC(=O)[C]1[CH][CH][CH][CH][C]1F |
| Gibbs energy | -2295.779221 |
| Thermal correction to Energy | 0.430178 |
| Thermal correction to Enthalpy | 0.431122 |
| Thermal correction to Gibbs energy | 0.3338 |
