Molecular Structure and Thermodynamic Properties of Morphine, Ibuprofen and Aspirin Using DFT Method

This study investigates the thermodynamic properties of commonly used pain-relieving molecules such as morphine, ibuprofen, and aspirin. The molecular structures were determined through geometric optimization calculations performed in the gas phase using Gaussian software, ensuring accurate determination of energy minima and structural configurations. Following this, thermodynamic properties were evaluated using Density Functional Theory (DFT) with the B3LYP/6-311G(d,p) basis set, analyzing parameters such as binding energies, free energy changes, and entropy variations. The study aims to enhance the understanding of how these molecules interact with biological targets and their potential effectiveness in pain relief.