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Table 4 DFT/B3LYP/6-311G(d)/GRD quantum parameters of exo-isomer in ethanol

From: Vibrational spectral analysis, XRD-structure, computation, exoendo isomerization and non-linear optical crystal of 5-((5-chloro-1H-indol-2-yl)methylene)-1,3-diethyl-2-thioxodihy-dropyrimidine-4,6 (1H,5H)-dione

Molecular properties B3LYP/6-311G(d) value
E (a.u.) − 1830.8559
EHOMO (eV) − 6.2777
ELUMO (eV) − 2.7886
ΔE (eV) 3.4890
X (eV) 1.74455
ƞ (eV) 1.74455
σ (eV) 0.5732
µ (eV) − 1.74455
ω (eV) 0.8723
D (Debye) 6.5887