GENERAL INFO

Title: NG_neut_C08_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313885
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 1.436568
O1 N10 1.409048
O2 C14 1.430300
O2 N11 1.402513
O3 C15 1.427282
O3 N12 1.412602
O4 N10 1.197992
O5 N10 1.187219
O6 N11 1.201073
O7 N12 1.195852
O8 N11 1.186903
O9 N12 1.188422
C13 C14 1.521473
C13 C15 1.521050
C13 H16 1.087085
C14 H17 1.090296
C14 H18 1.089782
C15 H19 1.090520
C15 H20 1.088456

Total SCF energy

Value Units
Total Energy -958.73978771 Eh
Nuclear Repulsion 1128.57911400 Eh
Electronic Energy -2087.31890171 Eh
One Electron Energy -3554.01958394 Eh
Two Electron Energy 1466.70068223 Eh
Potential Energy -1914.14392461 Eh
Kinetic Energy 955.40413690 Eh
Virial Ratio 2.00349135
Dispersion correction -0.033113002 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.37071 2.47512 -0.89559
y 5.93268 -4.40158 1.53110
z 4.14984 -3.13130 1.01854
μ [Debye] 5.19907

Quadrupole moment

NUC ELEC TOTAL
xx 1275.62596 -1342.77934 -0.58630
yy -0.65315 .47922 1242.04999
zz -1308.52788 0.57649 0.07921
xy 0.81326 675.89240 -743.18522
xz 0.56 -0.75 -0.33
yz 883.67457 -890.78784 9
1/3 trace 413.847633
Anisotropy 1789.003786

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -958.73978771 Eh
Final Single Point Energy -958.77545641
Nuclear Repulsion 1128.579114 Eh
Zero point vibrational energy 0.12829314 Eh
Dispersion correction -0.033113002 Eh
Total enthalpy -958.63001676 Eh
Final Gibbs free energy -958.68534521 Eh

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