The present study is designed to simulate and study the production of single crystals of semi-organic non-linear optical Glycine Sodium Nitrate (GSN) by using hyper6 software and experimentally by slow evaporation technique. This work has investigated the molecular properties of the crystals using the density functional theory to obtain the infrared spectrum of the crystal by simulation. The FTIR investigation of growing crystal has shown that the spectrum of the GSN crystal compared to simulation evaluation is similar; the only difference is in the range of 1.9% to 2.75% of wavelength peak values. The ultraviolet experimental measurement of the GSN molecule reveals the possibility of non-linear properties due to the spectrum cutoff in the wavelength peak of 301 nm. There was a significantly positive correlation between simulation and experimental assessment.
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