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Table 5 The mean polarizability (α), total static-dipole moment (μ), the anisotropy polarizability (Δα) and the mean hyperpolarizability (β) for the studied compounds

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

Property Desired compound Urea
μx 1.3200 1.3103
μy − 2.0651 − 1.2746
μz 0.0660 − 0.8289
μ, D 5.9861 4.1582
αxx 425.9926 31.6439
αyy 12.0326 − 11.8938
αzz 1242.0494 46.7088
αxy − 5.9335 1.8980
αxz − 1.4680 6.81352
αyz 83.6396 28.4852
α, a.u. 292.7824 17.5023
Δα, a.u. 1080.8721 53.5323
βxxx 257.9773 8.1445
βxxy 225.4884 33.6499
βxyy 579.8797 8.7374
βyyy − 33.4540 − 45.2482
βxxz − 57.6522 − 37.5444
βxyz − 15.9113 31.7805
βyyz − 20.9800 30.0804
βxzz 15.7248 7.7288
βyzz − 1.7577 46.5095
βzzz 5.2826 − 18.9513
β, a.u. 882.5462 63.6244