| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1OCC(=[NH2+])NNS(=O)(=O)c2ccc(s2)Cc3c(cc(cn3)C(F)(F)F)Cl)Cl |
| Molar mass | 538.9993 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.51167 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.372456 |
| InChI | InChI=1/C19H16Cl2F3N4O3S2/c20-12-1-3-13(4-2-12)31-10-17(25)27-28-33(29,30)18-6-5-14(32-18)8-16-15(21)7-11(9-26-16)19(22,23)24/h1-7,9,27-28H,8,10,25H2 |
| Number of occupied orbitals | 137 |
| Energy at 0K | -3182.804281 |
| Input SMILES | Clc1ccc(cc1)OCC(=[NH2+])NNS(=O)(=O)c1ccc(s1)Cc1ncc(cc1Cl)C(F)(F)F |
| Number of orbitals | 543 |
| Number of virtual orbitals | 406 |
| Standard InChI | InChI=1S/C19H16Cl2F3N4O3S2/c20-12-1-3-13(4-2-12)31-10-17(25)27-28-33(29,30)18-6-5-14(32-18)8-16-15(21)7-11(9-26-16)19(22,23)24/h1-7,9,27-28H,8,10,25H2 |
| Total Energy | -3182.775293 |
| Entropy | 3.390508D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3182.774349 |
| Standard InChI Key | InChIKey=GHKDRKJXYBVSKX-UHFFFAOYSA-N |
| Final Isomeric SMILES | N[C](CO[C]1[CH][CH][C](Cl)[CH][CH]1)NN[S](=O)(=O)c2sc(C[C]3[N][CH][C]([CH][C]3Cl)C(F)(F)F)cc2 |
| SMILES | [NH2][C]([NH]NS(=O)(=O)C1=[CH][CH]=[C](S1)C[C]1[N][CH][C]([CH][C]1Cl)C(F)(F)F)CO[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -3182.875437 |
| Thermal correction to Energy | 0.401443 |
| Thermal correction to Enthalpy | 0.402387 |
| Thermal correction to Gibbs energy | 0.301299 |
