First principle calculations of physical properties for bioinformational molecule thymine

Method Hartree-Fock and density functional theory with the base set of 6-311++G(d,p) were used to calculate the equilibrium geometrical structure, electronic structure and vibrational spectra of molecules for thymine. Based on analysis of simulation results showed that the investigated molecule is stable in terms of structural optimization. Calculations full and partial densities of electronic states for thymine molecules. The agreement between experimental and theoretical spectral positions, intensities of the IR and Raman bands is good

ab initio, thymine, optimized geometry, electron density, IR and Raman spectra