Recorded IR and Raman spectra of 5-fluoro-uracil have been analyzed with the carried out theoretical computation by Gaussian-09 [DFT/B3LYP/6-311 ++G**] and GAR2PED software. In the assignment of fundamental modes, the GAR2PED software has been used to calculate the PEDs. HOMO–LUMO energy gap study supports the possibility of charge transfer in biomolecule. Electrostatic potential plotting with iso-surface plot and the mappings of electron density with molecular electrostatic potential have been made for the concept of charge distribution in molecules as the sites of nucleophilic reactions and electrophilic effect. The DFT calculations have been employed to yield the atomic polarizability tensor charges, Mulliken atomic charges, molecular structure and thermodynamic functional properties of the biomolecule. The assignment has been made in the two species for the normal mode of the fluoro group substituent on pyrimidine ring.

用高斯-09 [DFT / B3LYP / 6-311 ++ G **]和GAR2PED软件进行理论计算，分析了5-氟尿嘧啶的红外光谱和拉曼光谱。在分配基本模式时，已使用GAR2PED软件来计算PED。HOMO-LUMO能隙研究支持了生物分子中电荷转移的可能性。已经将等电势图的静电势标绘以及电子密度与分子静电势的标绘用于分子中作为亲核反应和亲电作用位点的分子中电荷分布的概念。DFT计算已被用来产生生物分子的原子极化张量电荷，Mulliken原子电荷，分子结构和热力学功能特性。