| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1)Nc2[n+](c(cs2)c3ccc(cc3)Cl)/N=C/c4ccc(cc4)OC(F)F |
| Molar mass | 486.08546 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.28664 |
| Number of basis functions | 541 |
| Zero Point Vibrational Energy | 0.420256 |
| InChI | InChI=1/C24H19ClF2N3O2S/c1-31-20-12-8-19(9-13-20)29-24-30(22(15-33-24)17-4-6-18(25)7-5-17)28-14-16-2-10-21(11-3-16)32-23(26)27/h2-15,23,29H,1H3 |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2288.188559 |
| Input SMILES | COc1ccc(cc1)Nc1scc([n+]1/N=C/c1ccc(cc1)OC(F)F)c1ccc(cc1)Cl |
| Number of orbitals | 541 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C24H19ClF2N3O2S/c1-31-20-12-8-19(9-13-20)29-24-30(22(15-33-24)17-4-6-18(25)7-5-17)28-14-16-2-10-21(11-3-16)32-23(26)27/h2-15,23,29H,1H3 |
| Total Energy | -2288.161166 |
| Entropy | 3.109542D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2288.160222 |
| Standard InChI Key | InChIKey=HCKXULTWASJKJM-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)N[C]2SC=C([C]3[CH][CH][C](Cl)[CH][CH]3)N2N=C[C]4[CH][CH][C]([CH][CH]4)OC(F)F |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[NH][C]1SC=C([N]1/N=[CH][C]1[CH][CH][C]([CH][CH]1)OC(F)F)[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -2288.252933 |
| Thermal correction to Energy | 0.44765 |
| Thermal correction to Enthalpy | 0.448594 |
| Thermal correction to Gibbs energy | 0.355882 |
