| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](C(=O)[O-])Oc1ccc(cc1)/C=C/2\C(=O)N=C(S2)[N-]c3ccccc3F |
| Molar mass | 398.07366 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.36962 |
| Number of basis functions | 454 |
| Zero Point Vibrational Energy | 0.337529 |
| InChI | InChI=1/C20H15FN2O4S/c1-2-16(19(25)26)27-13-9-7-12(8-10-13)11-17-18(24)23-20(28-17)22-15-6-4-3-5-14(15)21/h3-11,16H,2H2,1H3/b17-11+/t16-/m1/s1 |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1671.064549 |
| Input SMILES | CC[C@H](C(=O)[O-])Oc1ccc(cc1)/C=C\1/SC(=NC1=O)[N-]c1ccccc1F |
| Number of orbitals | 454 |
| Number of virtual orbitals | 350 |
| Standard InChI | InChI=1S/C20H15FN2O4S/c1-2-16(19(25)26)27-13-9-7-12(8-10-13)11-17-18(24)23-20(28-17)22-15-6-4-3-5-14(15)21/h3-11,16H,2H2,1H3/b17-11+/t16-/m1/s1 |
| Total Energy | -1671.041167 |
| Entropy | 2.782559D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1671.040223 |
| Standard InChI Key | InChIKey=WZGFXTBDUIZSRT-PCJMVEANSA-N |
| Final Isomeric SMILES | CC[C@@H](O[C]1[CH][CH][C]([CH][CH]1)\C=C2\S[C]([N][C]3[CH][CH][CH][CH][C]3F)[N]C2=O)C([O])=O |
| SMILES | CC[C@H]([C]([O])=O)O[C]1[CH][CH][C]([CH][CH]1)/C=C\1/S[C]([N][C]1=O)[N][C]1[CH][CH][CH][CH][C]1F |
| Gibbs energy | -1671.123185 |
| Thermal correction to Energy | 0.360911 |
| Thermal correction to Enthalpy | 0.361855 |
| Thermal correction to Gibbs energy | 0.278893 |
