GENERAL INFO

Title: 13DNG_neut_C04_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313971
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C3H6N2O7
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 C10 1.415885
O1 H18 0.961123
O2 C11 1.434364
O2 N8 1.397650
O3 C12 1.437019
O3 N9 1.392364
O4 N8 1.200424
O5 N9 1.201060
O6 N8 1.188956
O7 N9 1.190442
C10 C11 1.531313
C10 C12 1.527574
C10 H13 1.089282
C11 H15 1.092485
C11 H14 1.088643
C12 H16 1.092311
C12 H17 1.090098

Total SCF energy

Value Units
Total Energy -754.16665707 Eh
Nuclear Repulsion 786.71758606 Eh
Electronic Energy -1540.88424313 Eh
One Electron Energy -2593.76190249 Eh
Two Electron Energy 1052.87765935 Eh
Potential Energy -1505.61125628 Eh
Kinetic Energy 751.44459921 Eh
Virial Ratio 2.00362243
Dispersion correction -0.027613024 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.78242 6.60331 -1.17911
y -6.20921 4.95667 -1.25254
z 3.63439 -2.59225 1.04214
μ [Debye] 5.11224

Quadrupole moment

NUC ELEC TOTAL
xx 663.39865 -718.33976 -0.58329
yy -0.61538 -0.53016 1012.50669
zz -1064.81656 -0.81217 0.45187
xy 0.36906 278.53029 -329.37398
xz -0.01 -0.64 0.76
yz 45.98821 -47.27359 2
1/3 trace 337.458423
Anisotropy 1162.230209

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -754.16665707 Eh
Final Single Point Energy -754.19704856
Nuclear Repulsion 786.71758606 Eh
Zero point vibrational energy 0.12570034 Eh
Dispersion correction -0.027613024 Eh
Total enthalpy -754.05568656 Eh
Final Gibbs free energy -754.10591695 Eh

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