| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c([nH]/c(=N/S(=O)(=O)c2cc(cs2)C(=O)[O-])/s1)c3ccc(cc3)OC(F)F |
| Molar mass | 453.04242 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.14841 |
| Number of basis functions | 470 |
| Zero Point Vibrational Energy | 0.381879 |
| InChI | InChI=1/C16H19F2N2O5S3/c1-8-13(9-2-4-11(5-3-9)25-15(17)18)19-16(27-8)20-28(23,24)12-6-10(7-26-12)14(21)22/h6-9,11,13,15H,2-5H2,1H3,(H,19,20)/t8-,9-,11-,13+/m0/s1/f/h19H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -2491.168462 |
| Input SMILES | FC(Oc1ccc(cc1)c1[nH]/c(=N/S(=O)(=O)c2scc(c2)C(=O)[O-])/sc1C)F |
| Number of orbitals | 470 |
| Number of virtual orbitals | 352 |
| Standard InChI | InChI=1S/C16H19F2N2O5S3/c1-8-13(9-2-4-11(5-3-9)25-15(17)18)19-16(27-8)20-28(23,24)12-6-10(7-26-12)14(21)22/h6-9,11,13,15H,2-5H2,1H3,(H,19,20)/t8-,9-,11-,13+/m0/s1 |
| Total Energy | -2491.143102 |
| Entropy | 2.941405D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2491.142158 |
| Standard InChI Key | InChIKey=YSYIWVQMWLCJAG-LKAMGYQZSA-N |
| Final Isomeric SMILES | C[C@@H]1SC(N[C@H]1[C@@H]2CC[C@H](CC2)OC(F)F)=N[S]([O])(=O)c3scc(c3)[C](=O)=O |
| SMILES | FC(O[C@@H]1CC[C@H](CC1)[C@@H]1N/C(=N/[S@]([O])(=O)C2=[CH][C](=CS2)[C](=O)=O)/S[C@H]1C)F |
| Gibbs energy | -2491.229856 |
| Thermal correction to Energy | 0.407238 |
| Thermal correction to Enthalpy | 0.408183 |
| Thermal correction to Gibbs energy | 0.320484 |
