GENERAL INFO

Title: /124-Na Na_2_124T
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330761
Program: Orca 5.0.2 - RELEASE
Author: Lee, Arthur
Formula: C2H2N3Na2
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 N7 1.312133
C1 N6 1.349594
C1 H3 1.079743
C2 N6 1.349563
C2 H4 1.079730
C2 N5 1.312134
N5 N7 1.371009
Na8 N6 2.252977
Na9 N5 2.275896
Na9 N7 2.276028

Total SCF energy

Value Units
Total Energy -566.15855751 Eh
Nuclear Repulsion 297.54058373 Eh
Electronic Energy -863.69914124 Eh
One Electron Energy -1368.10771700 Eh
Two Electron Energy 504.40857577 Eh
Potential Energy -1130.11869096 Eh
Kinetic Energy 563.96013345 Eh
Virial Ratio 2.00389819
Dispersion correction -0.001868940 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.88854 0.36853 1.25707
y 0.00329 -0.00800 -0.00472
z -0.00776 0.06128 0.05352
μ [Debye] 3.19814

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -566.15855751 Eh
Final Single Point Energy -566.16214264
Nuclear Repulsion 297.54058373 Eh
Zero point vibrational energy 0.05012651 Eh
Dispersion correction -0.001868940 Eh
Total enthalpy -566.10396926 Eh
Final Gibbs free energy -566.14421292 Eh

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