Vibrational spectra, NBO analysis, first order hyperpolarizabilities, thermodynamic functions and NMR chemical shielding anisotropy (CSA) parameters of 5-nitro-2-furoic acid by ab initio HF and DFT calculations

- 5-Nitro-2-furoic acid are studied by HF and B3LYP for monomer and dimer.
- All results are compared with experimental FT-IR and FT-Raman spectra.
- The thermodynamic parameters were obtained for the range of temperature 100-1000 K.
- The chemical parameters were calculated from the HOMO and LUMO values.