Adiabatic and vertical ionization potentials （IPs） mad valence electron affmities （EAs） of alaninamide in gas phase have been detennined using density functional theory （BLYP, B3LYP, B3P86） methods with 6-311＋＋G（d, p） basis set, respectively. IPs and EAs of alaninamide in solutions have been calculated at the B3LYP/6-311＋＋G（d, p） level. Five possible conformers of alaninamide and their charged states have been optimized employing density functional theory B3LYP method with 6-311＋＋（d, p） basis set, respectively.
