In 2016, Müllen and coworkers synthesized the system 5,6-diaminobenzene-1,2,3,4-tetracarbonnitrile, our molecule of interest (MOI) in this research. This MOI is a neutral species, and is classified as having an ultrastrong dipole moment. It was synthesized through oxidative bromination, followed by palladium-assisted cyanation. The experimental dipole measurement for the MOI was carried out using a Novocontrol Alpha frequency analyzer with dilute solutions of the MOI in THF. Dielectric permittivity was related to the concentration of the MOI, and the experimental dipole was determined from the slope of this relation. This yielded an experimental dipole moment of 14.1 ± 0.7 debye. In contrast, our gas phase B3LYP/aug-cc-pVTZ computation of the MOI presented in this research showed a dipole moment of 9.6 debye. This discrepancy might be attributed to the effects of the solvent. When analogous dipole calculations were performed using the SMD implicit solvation model, there was a 42% increase in dipole from the gas phase computations. Thus, it is evident that the solvent had significant effects on the MOI. Given this discrepancy, our objective is to investigate the effect of the nature of the MOI, given the addition of a single solvent molecule to maximize this ultrastrong dipole. Further, it is questioned whether the addition of a single solvent molecule could reasonably approximate many of the effects of the solvent on the MOI in a computationally efficient manner. Moreover, just as the dipole moment is affected by the introduction of the solvent, many other characteristics of the MOI may also be altered by the solvent, such as dihedral angles, atomic charges, and the stability of the solute-solvent system.