Calculation of structure and IR spectrum of the 2,3-di-O-nytro-methyl-$\beta$-D-glucopyranoside molecule by density functional method

Structural-dynamic models of the 2,3-di-O-nytro-methyl-$\beta$-D-glucopyranoside molecule are constructed by density functional method in basis 6-31G(d). Energies, structures, dipole moments, polarizabilities, frequencies of normal modes in harmonic approximation and IR intensities have been calculated. Interpretation of IR absorption spectrum is presented in range 600-3700 cm$^{-1}$. Advantages of model, which was constructed, compared with model, which bases on using valence-force field method and valency-optical theory, are discussed