11482 IUPAC Gold Book - partial atomic charges 10.1351/goldbook.11482 11482 current 1 Charges assigned to atoms, arising from the uneven distribution of electrons in bonds, that are used to calculate intermolecular interaction energy or to characterize the charge distribution of a molecule. The charges can be derived from quantum chemical population analyses, fitted dipole moments or electrostatic potentials, spectroscopic data, or from partitioning electron density. There is no firm theoretical basis for the assignment of partial atomic charges, hence there is no "correct" one. PAC, 2016, 88, 239. 'Glossary of terms used in computational drug design, part II (IUPAC Recommendations 2015)' on page 251 (https://doi.org/10.1515/pac-2012-1204) https://goldbook.iupac.org/terms/view/11482/html https://goldbook.iupac.org/terms/view/11482/json https://goldbook.iupac.org/terms/view/11482/plain Citation: 'partial atomic charges' in IUPAC Compendium of Chemical Terminology, 5th ed. International Union of Pure and Applied Chemistry; 2025. Online version 5.0.0, 2025. 10.1351/goldbook.11482 The IUPAC Gold Book is licensed under Creative Commons Attribution-ShareAlike CC BY-SA 4.0 International (https://creativecommons.org/licenses/by-sa/4.0/) for individual terms. If you are interested in licensing the Gold Book for commercial use, please contact the IUPAC Executive Director at executivedirector@iupac.org . The International Union of Pure and Applied Chemistry (IUPAC) is continuously reviewing and, where needed, updating terms in the Compendium of Chemical Terminology (the IUPAC Gold Book). Users of these terms are encouraged to include the version of a term with its use and to check regularly for updates to term definitions that you are using. 2026-06-05T04:42:41+00:00