GENERAL INFO

Title: NG_neut_C07_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313886
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C3H5N3O9
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C13 1.435822
O1 N10 1.406425
O2 C14 1.432813
O2 N11 1.402760
O3 C15 1.434003
O3 N12 1.405168
O4 N10 1.186627
O5 N10 1.198535
O6 N11 1.199997
O7 N12 1.188690
O8 N11 1.189016
O9 N12 1.198583
C13 C14 1.528073
C13 C15 1.521483
C13 H16 1.089844
C14 H18 1.088627
C14 H17 1.087311
C15 H20 1.090005
C15 H19 1.086199

Total SCF energy

Value Units
Total Energy -958.74255612 Eh
Nuclear Repulsion 1122.63858129 Eh
Electronic Energy -2081.38113741 Eh
One Electron Energy -3541.88336173 Eh
Two Electron Energy 1460.50222432 Eh
Potential Energy -1914.18511242 Eh
Kinetic Energy 955.44255629 Eh
Virial Ratio 2.00345390
Dispersion correction -0.033548587 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.59591 1.15171 -0.44420
y 0.48317 -0.40027 0.08290
z 2.30194 -1.73123 0.57071
μ [Debye] 1.85027

Quadrupole moment

NUC ELEC TOTAL
xx 1072.72951 -1139.10423 .52038
yy .07777 -0.85038 849.62894
zz -915.51614 0.50381 -0.83202
xy 0.23221 1313.17980 -1386.27440
xz -0.68 -0.54 -0.47
yz 49.44007 -45.73971 9
1/3 trace 283.105767
Anisotropy 2547.086435

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -958.74255612 Eh
Final Single Point Energy -958.77795245
Nuclear Repulsion 1122.63858129 Eh
Zero point vibrational energy 0.12857712 Eh
Dispersion correction -0.033548587 Eh
Total enthalpy -958.63289334 Eh
Final Gibbs free energy -958.68829053 Eh

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