Caffeine

2D Structure
MF: C8H10N4O2
MW: 194.19 g/mol
IUPAC Name: 1,3,7-trimethylpurine-2,6-dione
Calculated IR and Raman Spectra of Caffeine Calculated IR and Raman Spectra of Caffeine Calculated IR and Raman Spectra of Caffeine Calculated IR and Raman Spectra of Caffeine Calculated IR and Raman Spectra of Caffeine Calculated IR and Raman Spectra of Caffeine

Calculation


Reference

[1] Alex A. Granovsky, Firefly version 8, www http://classic.chem.msu.su/gran/firefly/index.html
[2] M.W.Schmidt, K.K.Baldridge, J.A.Boatz, S.T.Elbert, M.S.Gordon, J.H.Jensen, S.Koseki, N.Matsunaga, K.A.Nguyen, S.Su, T.L.Windus, M.Dupuis, J.A.Montgomery J.Comput.Chem. 14, 1347-1363 (1993)
[3] H.Yoshida, K.Takeda, J.Okayama, A.Ehara and H.Matsuura, J. Phys. Chem. A 106, 3580 (2002)
[4] National Center for Biotechnology Information. PubChem Compound Summary for CID 2519, Caffeine. https://pubchem.ncbi.nlm.nih.gov/compound/Caffeine. Accessed Apr. 18, 2022.