A theoretical study of the structure of 6,6-dimethyl-7-nitroso-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine

DFT calculations have been carried out on 6,6-dimethyl-7-nitroso-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine concerning energies, absolute shieldings (GIAO) and molecular graphs (AIM) to determine the molecular structure of the compound (tautomerism and conformation of the nitroso group).