From: Vibrational spectral analysis, XRD-structure, computation, exo⇔endo 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)
σ (eV)
0.5732
µ (eV)
− 1.74455
ω (eV)
0.8723
D (Debye)
6.5887