This data set contains all the input codes of Gaussian files from which the results (in the manuscript) has obtained via Gaussian Calculations. All the files are provided in the "gaussian input file" (.gif) format. The files include the Geometry Optimization codes, Frequency Analysis codes, and Energy Calculation codes. All the files can be open with "Gauss View" software. (https://wafiapps.net/gaussview-6-0-16-free-download/) To run the input codes, the software needed is "Gaussian 09" (https://gaussian.com/). The short names "geo", "freq", and "energy" in the file name represent the geometric optimization , frequency analysis, and energy calculation codes, respectively.