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We present X-ray crystallographic results and gas-phase electronic structure calculations of the geometry of 4-methyl-3-thiosemicarbazide. Using the Hartree-Fock theory with a 6-31G * basis set, we calculated relative energies for eight different conformations. For the lowest-energy conformations of each of the four possible combinations of rotamers about the two C N bonds, we also included...
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