Normal coordinate analysis, molecular structure, vibrational and electronic spectral investigation of 7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione by ab initio HF and DFT method.

Highlights: [•] The optimized geometry and vibrational assignments with PED were computed using DFT methods. [•] The MEP, NBO and HOMO, LUMO energy gap were theoretically predicted. [•] A thermodynamics properties of the title compound was calculated at the different temperatures. [Copyright &y& Elsevier]