GENERAL INFO

Title: 13DNG_neut_C00_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313975
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 1.413685
O1 H18 0.960585
O2 C11 1.437040
O2 N8 1.400248
O3 C12 1.435236
O3 N9 1.393943
O4 N8 1.199252
O5 N9 1.201947
O6 N8 1.190099
O7 N9 1.190304
C10 C11 1.529602
C10 C12 1.521752
C10 H13 1.089495
C11 H15 1.092413
C11 H14 1.087764
C12 H17 1.093091
C12 H16 1.088619

Total SCF energy

Value Units
Total Energy -754.16782487 Eh
Nuclear Repulsion 782.93121099 Eh
Electronic Energy -1537.09903587 Eh
One Electron Energy -2586.14313721 Eh
Two Electron Energy 1049.04410134 Eh
Potential Energy -1505.61726447 Eh
Kinetic Energy 751.44943959 Eh
Virial Ratio 2.00361752
Dispersion correction -0.027498889 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.84117 3.40279 -0.43838
y -4.68733 3.76609 -0.92124
z 6.00191 -4.28482 1.71708
μ [Debye] 5.07675

Quadrupole moment

NUC ELEC TOTAL
xx 748.30390 -806.40969 -0.83852
yy .54461 -0.01683 1143.91329
zz -1198.21874 0.48413 0.75886
xy 0.43560 261.99212 -309.89161
xz -0.25 -0.35 0.89
yz -472.43285 476.79508 0
1/3 trace 381.277877
Anisotropy 1263.6184

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -754.16782487 Eh
Final Single Point Energy -754.19832187
Nuclear Repulsion 782.93121099 Eh
Zero point vibrational energy 0.12556125 Eh
Dispersion correction -0.027498889 Eh
Total enthalpy -754.05715133 Eh
Final Gibbs free energy -754.10697891 Eh

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