Abstract
Detailed DFT computations and classical trajectory dynamics simulations have been carried out to establish the origin of the extra stability of alloxan. The effect of solvent, basis set and DFT methods have been examined. Two non-covalent intermolecular dimers of alloxan, namely the H-bonded and the dipolar dimers have been investigated to establish their relative stability. Quantum theory of atom-in-molecule and NBO analysis has been performed.