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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