Quantum Chemical Modeling of Infrared (IR) Spectra for Two ATP Rotamers Derived from PES

Quantum Chemical Modeling of Infrared (IR) Spectra for Two ATP Rotamers Derived from PES This dataset contains quantum chemical calculation files for the infrared (IR) spectra of the adenosine 5’-triphosphate molecule in water surround. The vibrational frequencies were calculated for two distinct rotamers corresponding to the energy minima identified from the preceding potential energy surface (PES) scan*. The calculations were performed within the Density Functional Theory (DFT) framework using the B3LYP functional combined with the 6-311+G(d,p) basis set. All calculations were carried out using the Gaussian 16 [1] software package. Initial molecular structures were built using the Avogadro molecular editor [2]. The calculation results are provided as output (.log) files. *model ATP molecules with the lowest conformational energies: a) value of dihedral angle between adenine and ribose – 50°; b) value of dihedral angle between adenine and ribose – 225°.