This is the source code developed for reproducing the results of the paper (https://doi.org/10.1039/C6CP05996A). The repository contains the following Python scripts, each serving a distinct function in the data processing pipeline:

• Extract.py: This script is responsible for parsing Gaussian output files to extract atomic coordinates and forces.
• Transform.py: This module handles the transformation of the extracted atomic coordinates into a specific, predefined coordinate system required for subsequent analysis.
• Torque.py: This is the core calculation module. It computes the atomic, total, and partial torques along the z-axis and other specified molecular axes. It also calculates the tilting angle of the molecular rotor.
• Atomic_torque.py: This utility script aggregates and compiles specific atomic torque values from multiple output files into a single consolidated file for easier comparison and plotting.