NLO and NBO Analysis of Sarcosine-Maleic Acid by Using HF and B3LYP Calculations

Table 5

The calculated thermodynamic and molecular parameters of sarcosine-maleic acid.

Parameters	HF/6-31++G(d,p)	B3LYP/6-31++G(d,p)
Thermal energy, 𝐸 (kcal/mol)
Rotational	0.889	0.889
Translational	0.889	0.889
Vibrational	139.016	128.306
Total	140.794	130.083
Heat capacity, 𝐶𝑣 (cal/mol K)
Rotational	2.981	2.981
Translational	2.981	2.981
Vibrational	43.448	46.738
Total	49.409	52.700
Entropy, 𝑆 (cal/mol K)
Rotational	32.447	32.665
Translational	41.859	41.859
Vibrational	53.905	59.690
Total	128.210	134.214
Rotational constants (GHz)
A	1.29083	1.06137
B	0.29960	0.27773
C	0.25715	0.27100
Rotational temperature (Kelvin)
A	0.06195	0.05094
B	0.01438	0.01333
C	0.01234	0.01301
Thermal properties (Hartree/particle)
Zero-point correction	0.209706	0.191785
Thermal correction to energy	0.224369	0.207301
Thermal correction to enthalpy	0.225313	0.208245
Thermal correction to gibbs free energy	0.164397	0.144476
Sum of electronic and zero-point energies	−774.972134	−779.355221
Sum of electronic and thermal energies	−774.957471	−779.339706
Sum of electronic and thermal enthalpies	−774.956527	−779.338761
Sum of electronic and thermal free energies	−775.017443	−779.402531
Zero point vibrational energy (kcal/mol)	131.59250	120.34688
E LUMO (eV)	0.418	−2.588
E HOMO (eV)	−10.459	−7.592
Δ𝐸LUMO−𝐸HOMO (eV)	10.876	5.004
I (eV)	10.459	7.592
A (eV)	−0.418	2.588
𝜒 (eV)	5.021	5.090
𝜂 (eV)	5.439	2.502
𝑆 (eV^−1)	0.092	0.199