Heterocyclic organic compounds containing nitrogen, sulfur or oxygen (NSOS) are an important class of groundwater contaminants related to the production and use of manufactured gas, heavy oils and coal tar. Nitrogen-containing cyclic organic molecules (N-heterocyclic) play important roles in terrestrial biology, for example as the nucleobases in genetic material. It has previously been shown that nucleobases are unlikely to form and survive in interstellar and circumstellar environments. The theoretical solution of the vibrational problem for N-heterocyclic molecules and the determination of the vibrational: infrared (IR), Raman spectra are among the most important applications in computational chemistry. These spectroscopic investigation of N-heterocyclic compound tell about biotechnological, mineralogical and environmental monitoring property.