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Isonicotinamide C6H6N2O

    

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Molecular Electrostatic Potential (MEP)

Molecular Vibrations

Molecular Orbitals

Smiles: c1cc(ccn1)C(=O)N
Mol. Weight: 122.125
IUPAC name: isonicotinamide
Charge: 0
InChi: 1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)
Link to:Pubchem CID:15074

Additional Information

The molecular structure has been optimized at the B3LYP/6-31g* level of theory. Charges used for electrostatic maps are computed using the NBO method. The molecular vibrations are the eigenvectors of the Hessian of the potential.

The symmetry group was detected using Serguei Patchkovskii's code (http://www.cobalt.chem.ucalgary.ca/ps/symmetry/)

Most of the Jmol drawing capabilities (Symmetry, Electrostatic Maps, Vibrations and others) are developed by Bob Hanson and the Jmol community of developers.

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