GENERAL INFO

Title: 123T
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330734
Program: Orca 5.0.4 - RELEASE
Author: Lee, Arthur
Formula: C2H2N3
Calculation type: Single point Minimum
Method: DFT ( wB97x-D3 Grid 0.3 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
N1 N5 1.327060
N1 N4 1.327166
C2 N5 1.345109
C2 H6 1.081223
C2 C3 1.381841
C3 N4 1.345043
C3 H7 1.081290

Total SCF energy

Value Units
Total Energy -241.68391845 Eh
Nuclear Repulsion 155.65615972 Eh
Electronic Energy -397.34007817 Eh
One Electron Energy -643.38141406 Eh
Two Electron Energy 246.04133589 Eh
Potential Energy -482.45243326 Eh
Kinetic Energy 240.76851481 Eh
Virial Ratio 2.00380201
Dispersion correction -0.000564281 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -1.93218 1.16377 -0.76841
y -2.56408 1.54441 -1.01967
z 0.55972 -0.33713 0.22260
μ [Debye] 3.29427

Quadrupole moment

NUC ELEC TOTAL
xx 81.49482 -109.09267 .71287
yy -0.61210 -0.34226 94.41971
zz -122.05633 -0.59296 -0.78668
xy 0.17186 13.86009 -38.74091
xz 0.37 -0.08 0.92
yz 3.41071 -2.49480 4
1/3 trace 31.448633
Anisotropy 116.089845

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -241.68391845 Eh
Final Single Point Energy -241.68448273
Nuclear Repulsion 155.65615972 Eh
Zero point vibrational energy 0.04618606 Eh
Dispersion correction -0.000564281 Eh
Total enthalpy -241.63397042 Eh
Final Gibbs free energy -241.6643074 Eh

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