| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)[C@@H]2[NH+]=N/C(=N/C(=O)Nc3ccc(c(c3)Cl)Cl)/S2)SCc4ccc(cc4)F |
| Molar mass | 505.01266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.90374 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.372226 |
| InChI | InChI=1/C22H16Cl2FN4OS2/c23-17-10-9-15(11-18(17)24)26-21(30)27-22-29-28-20(32-22)16-3-1-2-4-19(16)31-12-13-5-7-14(25)8-6-13/h1-11,20,28H,12H2,(H,26,30)/t20-/m1/s1/f/h26H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2947.829004 |
| Input SMILES | O=C(/N=C\1/N=[NH+][C@H](S1)c1ccccc1SCc1ccc(cc1)F)Nc1ccc(c(c1)Cl)Cl |
| Number of orbitals | 528 |
| Number of virtual orbitals | 399 |
| Standard InChI | InChI=1S/C22H16Cl2FN4OS2/c23-17-10-9-15(11-18(17)24)26-21(30)27-22-29-28-20(32-22)16-3-1-2-4-19(16)31-12-13-5-7-14(25)8-6-13/h1-11,20,28H,12H2,(H,26,30)/t20-/m1/s1 |
| Total Energy | -2947.802247 |
| Entropy | 3.133423D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2947.801302 |
| Standard InChI Key | InChIKey=FWRRSSPPEHQETC-HXUWFJFHSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C]([CH][CH]1)CS[C]2[CH][CH][CH][CH][C]2[C@H]3SC(N=[NH]3)=NC(=O)N[C]4[CH][CH][C](Cl)[C](Cl)[CH]4 |
| SMILES | O=[C]([NH][C]1[CH][CH][C]([C]([CH]1)Cl)Cl)/N=C/1\N=[NH][C@H](S1)[C]1[CH][CH][CH][CH][C]1SC[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -2947.894725 |
| Thermal correction to Energy | 0.398983 |
| Thermal correction to Enthalpy | 0.399928 |
| Thermal correction to Gibbs energy | 0.306505 |
