^#Department of Applied Physics, Sri Venkateswra College of Engineering, Sriperumbudar India

Department of Physics Jaya Engineering College, Thiruninravur Chennai India 

Quantum mechanical calculation of energies, geometries and vibrational analysis of pemoline (2-Amino 5-Phenyl 2-Oxazoline 4-one) were carried out by using ab initio HF and Density functional theory (DFT/B3LYP) methods with 6.31G (d,p) basis set. The optimized geometry parameters obtained by HF and DFT calculations are in very good agreement. The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) are stimulated. The thermodynamic functions of the title molecule were also performed using HF and DFT methods.