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Abstract：
This study analyzed the aspirin molecule (C9H8O4) using Density Functional Theory (DFT) on Gaussian 09W software. First, the structure of aspirin was optimized using the DFT method with the B3LYP functional and the 6-311+G (d,p) basis set. A global reactivity study was employed to understand the reactivity of aspirin in gas and solvent water for both anion and neutral states. To understand the involvement of orbitals in chemical stability and electron conductivity, we calculated the HOMO-LUMO. The thermodynamic function of a molecule was understood using thermochemistry. Molecular Electrostatic Potential (MEP) was employed to understand the physiochemical properties of aspirin. We observed the Mulliken atomic charge to calculate the atomic charge of aspirin. Finally, the title molecule\'s UV-Vis, FTIR, and Raman spectra are analyzed and compared with the experimental data.
摘要：
本研究使用密度泛函理论(DFT)在高斯09W软件上分析阿司匹林分子(C9H8O4)。首先,使用DFT方法以B3LYP功能和6-311G（d，P)基础设置。采用全球反应性研究来了解阿司匹林在气体和溶剂水中对阴离子和中性状态的反应性。为了了解轨道在化学稳定性和电子传导性中的参与，我们计算了HOMO-LUMO。使用热化学来理解分子的热力学功能。采用分子静电势(MEP)来了解阿司匹林的理化性质。我们观察了Mulliken原子电荷来计算阿司匹林的原子电荷。最后,标题分子的UV-Vis，FTIR,和拉曼光谱进行了分析，并与实验数据进行了比较。
