GENERAL INFO

Title: NG_neut_C11_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313882
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 1.440031
O1 N10 1.397420
O2 C14 1.429405
O2 N11 1.413080
O3 C15 1.430795
O3 N12 1.401004
O4 N10 1.202463
O5 N10 1.187493
O6 N11 1.196042
O7 N12 1.201851
O8 N11 1.187518
O9 N12 1.186317
C13 C15 1.523596
C13 C14 1.522636
C13 H16 1.092372
C14 H17 1.089383
C14 H18 1.087286
C15 H20 1.088710
C15 H19 1.088666

Total SCF energy

Value Units
Total Energy -958.73736344 Eh
Nuclear Repulsion 1148.80435811 Eh
Electronic Energy -2107.54172154 Eh
One Electron Energy -3594.68427637 Eh
Two Electron Energy 1487.14255482 Eh
Potential Energy -1914.16004272 Eh
Kinetic Energy 955.42267929 Eh
Virial Ratio 2.00346934
Dispersion correction -0.033628879 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.30067 -0.93333 0.36734
y 0.31668 -0.34366 -0.02697
z 7.82430 -5.82434 1.99996
μ [Debye] 5.16899

Quadrupole moment

NUC ELEC TOTAL
xx 1125.24981 -1191.57402 -0.60602
yy .79450 -0.03891 1281.91286
zz -1351.47249 0.57226 0.46943
xy 0.67243 394.64397 -456.39226
xz -0.55 -0.38 0.73
yz -285.63303 291.24652 2
1/3 trace 427.258757
Anisotropy 1506.111494

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -958.73736344 Eh
Final Single Point Energy -958.77335838
Nuclear Repulsion 1148.80435811 Eh
Zero point vibrational energy 0.12838786 Eh
Dispersion correction -0.033628879 Eh
Total enthalpy -958.62791702 Eh
Final Gibbs free energy -958.68308271 Eh

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