Investigation of the spectroskopic properties of molecul piperaziniumbis(4-hydroksibenzene -sulphonate)

The molecular geometry and vibrational frequencies of the Piperaziniumbis(4-Hydroxybenzenesulponete) in the ground state have been calculated by using Hartree-Fock (HF) and Density functional method (B3LYP) with 6-31++G(d,p) basis set. The calculated vibrational spectra and geometric parameters of title compound were compered with experimental ones. The Vibrational spectra of piperaziniumbis(4-Hydroxybenzenesulponete) which is calculated by HF and B3LYP methods, reproduces Vibrational wave number with an accuracy which allows reliable vibrational assignments. The title molecules have been studied in the 4000-100 cm-1 region where the theoretical evaluation and assignment of all observed bands were made.