ABSTRACT
In ongoing research geometry optimisation of cyclobutyl molecule C18H18N2O3S has been done by using a combination of DFT/6–311++G(d,p) methods. The calculated optimised bond geometry is well-matched with experimental geometry. The nonbonding interactions in the title molecule are analysed by QTAIM analysis. The vibration analysis of the molecule has been done with the assignments. The calculated hyperpolarizability of the molecule shows that the molecule can be used as a better NLO agent in the future. NBO analysis shows that moment of π electrons from donor to acceptor is more dominant than other interactions.
