Efficient ZrO(NO₃)_2.2H₂O Catalyzed Synthesis of 1H-Indazolo[1,2-b] phthalazine-1,6,11(13H)-triones and Electronic Properties Analyses, Vibrational Frequencies, NMR Chemical Shift Analysis, MEP: A DFT Study

Table 13

Thermodynamic parameters of the 5a, 5b, and 5c molecules using the B3LYP/6-311+G(d) level.

	5a	5b	5c
Zero-point correction^a	0.439579	0.394413	0.405306
Thermal correction to energy^b	0.468575	0.422073	0.431620
Thermal correction to enthalpy^c	0.469519	0.423017	0.432564
Thermal correction to Gibbs free energy^d	0.377501	0.333551	0.346912
Sum of electronic and zero-point energies^e	−1522.507825	−1864.121732	−1409.523823
Sum of electronic and thermal energies^f	−1522.478830	−1864.094072	−1409.497509
Sum of electronic and thermal enthalpies^g	−1522.477886	−1864.093128	−1409.496565
Sum of electronic and thermal free energies^h	−1522.569904	−1864.182594	−1409.582218
E (Thermal)^i	294.035	264.855	270.846
CV^j	109.323	104.085	100.028
S^k	193.668	188.297	180.271

^a-hHartree/particle; ⁱKCal/Mol; ^j,kCal/Mol-Kelvin.