Table 6. Computed Electric Dipole Moment (μ), Polarizability (α), 1st- and 2nd-Order Hyperpolarizability (β) and (γ), Respectively, for the Studied Compounds.

polarizability, α × 10–24 esu					2nd-order hyperpolarizability, γ × 10–36 esu
	NBD-S1	NBD-S2	NBD-S3	NBD-S4		NBD-S1	NBD-S2	NBD-S3	NBD-S4
αXX	40.949	39.721	36.733	40.046	γXXXX	43.838	26.617	23.898	25.751
αYX	–2.097	–0.311	0.951	1.826	γXXYX	–0.994	–0.243	2.322	5.444
αYY	17.352	20.334	17.230	19.470	γXXYY	0.533	1. 497	1.619	3.658
αZX	7.718	6.817	40.661	3.9125	γYXYY	–0.627	–0.118	0.316	2.089
αZY	3.148	0.532	0.438	–1.159	γYYYY	1.725	2.974	1.530	2.927
αZZ	52.684	48.045	52.402	55.105	γXXZX	34.132	11.633	10.861	8.619
α0 = αISO	36.995	36.034	35.455	38.207	γXXZY	–1.043	–0.179	1.844	2.542
Δα = αANISO	34.541	27.333	31.375	31.936	γYXZY	–0.465	0.699	0.730	1.281
1st-order hyperpolarizability, β × 10–30 esu					γYYZY	0.806	0.177	0.098	0.368
βXXX	–1.230	–0.455	0.267	–0.040	γXXZZ	42.439	8.534	7.033	5.798
βXXY	–0.152	–0.035	0.206	0.462	γYXZZ	–2.468	–0.589	2.572	4.280
βYXY	–0.126	0.045	–0.991	–0.551	γYYZZ	–1.362	–1.004	–0.617	1.866
βYYY	–0.350	–0.014	0.611	–0.315	γZXZZ	111.977	49.662	42.508	42.218
βXXZ	–2.379	–2.923	–1.778	–1.865	γZYZZ	–5.407	–2.173	5.666	5.970
βYXZ	–0.339	–0.072	0.207	0.560	γZZZZ	520.226	382.615	365.442	391.169
βYYZ	–0.882	–0.622	–1.307	–0.909	γ0 = γ||	129.800	86.051	81.387	88.497
βZXZ	7.168	3.798	3.628	3.559	γ⊥	43.267	28.684	27.129	29.500
βZYZ	–0.853	–0.346	0.639	1.217	electric dipole moment (debye)
βZZZ	87.016	74.188	79.671	79.848	μx	8.396	–4.646	–7.934	–6.592
|| (Z)	50.252	42.386	45.951	46.245	μy	1.798	–0.004	4.362	2.787
⊥ (Z)	16.750	14.129	15.317	15.415	μz	9.767	–6.615	–9.027	–9.674
|βvect|	66.466	59.752	75.647	63.268	μtot	13.005	8.084	12.785	12.034
β0	83.967	70.725	76.654	77.143
|βvect|/β0	0.791	0.844	0.722	0.820	βvec = ∑iβiμi/μ [i = x,y,z]100
θ (deg)	37.74	32.45	43.80	34.93