Abstract In this study, the 2–ethoxythiazole molecule (C 5 H 7 NSO) which is a member of the five−membered heterocyles with one nitrogen atom group has been investigated by using the experimental UV–vis (in three different solvents) and FT−IR spectral results as well as some magnetic properties. Furthermore, the calculated molecular geometric parameters, vibrational wavenumbers, HOMO-LUMO energies, 1 H and 13 C NMR chemical shift values and natural bond orbitals (NBO) of the title molecule have been calculated at the B3LYP and HSEH1PBE levels of theory with the 6-311++G(d,p) basis set. The spectral results obtained from the quantum chemical calculations are in good agreement with the experimental results.

中文翻译：

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2-乙氧基噻唑分子的光谱和量子化学计算研究

摘要 在这项研究中，2-乙氧基噻唑分子 (C 5 H 7 NSO) 是具有一个氮原子团的五元杂环的成员，通过使用实验 UV-vis（在三种不同的溶剂中）和 FT -IR 光谱结果以及一些磁性。此外，计算的分子几何参数、振动波数、HOMO-LUMO 能量、1 H 和 13 C NMR 化学位移值以及标题分子的自然键轨道 (NBO) 已在 B3LYP 和 HSEH1PBE 理论水平上用 6 -311++G(d,p) 基组。量子化学计算得到的光谱结果与实验结果吻合良好。