Density functional calculations were performed to investigate the species formed by the interaction of an Fe atom and ammonia. The discrete variational method was employed, and total energy calculations were performed for several configurations. It was found that the ground state is a (5)E, With Fe configuration similar to 3d(6.6) 4s(1.1) as obtained in a Mulliken-type population analysis; the Fe-N interatomic distance was determined to be 1.98 Angstrom. The hyperfine parameters isomer shift, quadrupole splitting and magnetic hyperfine field were also calculated and compared to reported experimental values obtained by Mossbauer spectroscopy in frozen ammonia.