Herein, we also conducted DFT theoretical calculations aimed at comprehending the influence of the spin state on Fe Mossbauer parameters. Therefore, we utilized the most recent calibration protocol published by F. Neese and D. A. Pantazis et al . and the most recent version of ORCA 6.0. First, the molecular geometries of 1 were optimized for S = 5/2 (HS), S = 3/2 (IS), and S = 1/2 (LS) spin states using TPSSh functional together with D3BJ dispersion correction and x2c-TZVPall relativistic basis was utilized for all atoms. The resulting XYZ coordinates are available in Supporting Information. Next, the published calibration protocol was then used to calculate the isomer shifts from electron densities resulting from the single-point calculations with TPSS0 functional, for which we can see the following trend:  HS = 0.416 >  IS = 0.333 >  HS = 0.296 mms -1 (Table ). The calculated  HS = 0.416 mms -1 is in very good agreement with experimental data measured at 10 K both for solvated and desolvated samples of 1 ( = 0.42 mms -1 , Table ). Concerning the impact of the spin state on the quadrupole splitting, EQ increases with decreasing S as follows: EQ HS = 0.162 < EQ IS = 2.128 < EQ LS = 2.586 mms -1 . The calculated value of EQ HS = 0.162 mms -1 is closest to the experimental data, EQ HS = 0.75 and 0.83 mms -1 for solvated and desolvated samples of 1 measured at 10 K, respectively. The agreement is good, considering that in such DFT calculation, the impact of crystal packing is neglected. To summarize, the theoretical methods helped us to reveal the electronic structure of 1 with high spin sextet ground state and close-lying excited quartet state, which was reflected in its magnetic properties, and Fe Mössbauer spectroscopy parameters.