GENERAL INFO

Title: 13DNG_neut_C01_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313974
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 1.413586
O1 H18 0.960591
O2 C11 1.436994
O2 N8 1.400216
O3 C12 1.435290
O3 N9 1.393871
O4 N8 1.199219
O5 N9 1.201946
O6 N8 1.190097
O7 N9 1.190320
C10 C11 1.529601
C10 C12 1.521745
C10 H13 1.089493
C11 H15 1.092423
C11 H14 1.087723
C12 H17 1.093145
C12 H16 1.088683

Total SCF energy

Value Units
Total Energy -754.16786071 Eh
Nuclear Repulsion 782.46656121 Eh
Electronic Energy -1536.63442192 Eh
One Electron Energy -2585.20966422 Eh
Two Electron Energy 1048.57524230 Eh
Potential Energy -1505.61798148 Eh
Kinetic Energy 751.45012078 Eh
Virial Ratio 2.00361666
Dispersion correction -0.027487156 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.04000 3.52511 -0.51489
y -4.40475 3.58695 -0.81780
z 6.03639 -4.29476 1.74163
μ [Debye] 5.06271

Quadrupole moment

NUC ELEC TOTAL
xx 806.23735 -864.38575 -0.84928
yy .51801 -0.10190 1111.80436
zz -1166.09179 0.43641 0.79746
xy 0.41666 243.37663 -291.34544
xz -0.29 -0.30 0.90
yz -500.28855 504.52578 7
1/3 trace 370.58418
Anisotropy 1221.050576

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -754.16786071 Eh
Final Single Point Energy -754.19832556
Nuclear Repulsion 782.46656121 Eh
Zero point vibrational energy 0.12555886 Eh
Dispersion correction -0.027487156 Eh
Total enthalpy -754.05717043 Eh
Final Gibbs free energy -754.10700277 Eh

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