Enhancing Molecular Electronic Property Analysis: A Gauss Shiny Application for Gaussian Log Processing

Understanding the electronic structure of molecules is essential for a wide range of applications, including material science, drug discovery, and chemical reactivity studies.Among the various electronic properties, the Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO) are fundamental descriptors of a molecule's stability and reactivity.The energy gap between these orbitals, often referred to as the HOMO-LUMO gap, plays a significant role in determining the molecule's electronic properties.A smaller HOMO-LUMO gap is generally associated with higher chemical reactivity and lower stability, while a larger gap typically indicates a more stable molecule with lower reactivity [1].The ability to measure and interpret these electronic properties is crucial for several practical applications.For instance, in material science, understanding the electronic structure helps in designing materials with desired electronic and optical properties, such as semiconductors or photovoltaic devices.