Table 3.

Calculated values of dipole moment μ (Debye), average polarizability <α> × 10⁻²⁴(e.s.u), anisotropy $\Delta \alpha \times {10}^{-24}$ (esu)and first order hyperpolarizability ${\beta }_{mol}\left(\times {10}^{-33}\text{esu}\right)$ of C₁₀H₈S₈, C₇B₃H₈S₈ and C₈B₂H₈S₈ obtained employing RHF, B3LYP and Wb97XD with cc-pVDZ basis set.

Molecules parameters	$C_{10}{H}_8{S}_8$			$C_7{B}_3{H}_5{S}_8$			$C_8{B}_2{H}_6{S}_8$
	B3LYP	wB97XD	RHF	B3LYP	wB97XD	RHF	B3LYP	wB97XD	RHF
μ (Debye)	1.41	1.55	0.97	2.25	1.94	1.30	3.82	3.33	2.48
${\alpha }_{xx}$	231.32	413.60	223.01	482.55	446.03	404.48	474.67	438.62	395.17
${\alpha }_{xy}$	2.80	-1.43	1.33	1.06	-0.48	-0.82	-0.20	-17	-0.10
${\alpha }_{yy}$	393.01	226.12	335.46	239.68	234.20	225.10	238.64	233.33	226.49
${\alpha }_{xz}$	-1.09	-0.004	-0.11	-14.09	12.73	10.28	16.82	14.83	8.67
${\alpha }_{yz}$	-113.66	-0.005	-93.01	-0.58	-0.71	-0.63	-1.42	-1.47	-1.94
${\alpha }_{zz}$	172.17	122.22	156.21	120.68	119.21	112.87	121.51	120.10	114.41
$<\alpha >{10}^{-24}$(esu)	39.35	37.67	35.305	41.64	39.49	36.68	41.24	39.13	36.36
Δα$\ast {10}^{-24}$(esu)	41.387	26.81	33.344	33.57	30.18	26.76	32.79	29.43	25.70
${\beta }_{xxx}$	0.047	-0.0015	0.116	-2175.57	894.52	447.04	3182.32	1382.15	65.33
${\beta }_{xxy}$	-9.337	-0.0007	-3.892	205.86	96.93	19.41	24.71	-1.43	1.03
${\beta }_{xyy}$	-24.498	0.0004	-9.435	-94.75	84.83	45.63	180.55	152.85	96.74
${\beta }_{yyy}$	-61.544	-0.0009	45.937	54.56	45.37	20.58	5.9	1.008	1.19
${\beta }_{zxx}$	-22.04	-31.31	-9.385	770.87	388.22	197.48	651.22	319.15	202.33
${\beta }_{xyz}$	-23.83	35.21	-8.903	37.61	-22.43	-7.78	19.56	17.38	6.14
${\beta }_{zyy}$	-34.33	-18.75	26.344	52.86	45.75	27.79	21.61	19.57	11.18
${\beta }_{yzz}$	24.47	-0.0007	79.041	-128.38	66.05	30.71	137.32	67.32	42.29
${\beta }_{xzz}$	27.681	-0.0006	-16.52	3.65	1.44	-3.71	4.49	1.61	-2.09
${\beta }_{zzz}$	-46.254	-28.94	42.98	41.98	22.74	3.44	53.78	39.63	50.64
$\mathit{\beta }\times {10}^{-33}$(esu)	973.45	682.51	716.07	22,149.35	9,933.81	4,944.48	30,885.46	14,223.54	7,215.52