Table 3.

Calculated total static dipole moment (μ), the mean polarizability <α> , anisotropy of the polarizability Δα and the first-order hyperpolarizability <β> configuration for the studied 3 and 5 compounds using B3LYP/6-311G**.

Property	Urea	3	5
µ, D	1.3197	2.7574	6.9628
αxx, a.u	–	− 171.116	− 221.9209
αyy	–	− 240.1205	− 259.9456
αzz	–	− 246.7902	− 265.554
αxy	–	8.1839	− 5.2275
αxz	–	7.0232	10.1345
αyz	–	0.3379	3.11
<α>, esu	–	− 3.25065 × 10–23	− 3.69226 × 10–23
Δα, esu	–	10.7548 × 10–24	6.09351 × 10–24
βxxx	–	− 122.1188	− 83.2774
βxxy	–	289.3349	445.748
βxyy	–	14.1789	65.3903
βyyy	–	12.3975	43.0987
βxxz	–	11.6289	− 61.3536
βxyz	–	− 77.4661	20.805
βyyz	–	− 5.2596	− 46.3942
βxzz	–	6.3025	88.0173
βyzz	–	24	39.3975
βzzz	–	− 4.196	10.0287
<β>, esu	0.1947 × 10–30	2.9450 × 10–30	4.6805 × 10–30