GENERAL INFO

Title: /GGG GGG-H_tt_000_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304355
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C6H12N3O4
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 1

Bond distances

Atom1 Atom2 Distance
N1 C3 1.434656
N1 C8 1.370048
N1 H2 1.003271
C3 C4 1.513640
C3 H5 1.093637
C3 H6 1.092070
C4 O20 1.321119
C4 O7 1.219044
C8 C9 1.535606
C8 O10 1.205456
C9 N11 1.460437
C9 H12 1.089693
C9 H13 1.088013
N11 C15 1.340849
N11 H14 1.005676
C15 C16 1.533772
C15 O17 1.218194
C16 N22 1.490533
C16 H19 1.089934
C16 H18 1.088057
O20 H21 0.966855
N22 H24 1.035819
N22 H25 1.031835
N22 H23 1.016861

Total SCF energy

Value Units
Total Energy -701.30100434 Eh
Nuclear Repulsion 884.14702645 Eh
Electronic Energy -1585.44803080 Eh
One Electron Energy -2696.67201655 Eh
Two Electron Energy 1111.22398576 Eh
Potential Energy -1399.27358435 Eh
Kinetic Energy 697.97258000 Eh
Virial Ratio 2.00476870
Dispersion correction -0.044479537 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 1.58205 0.19717 1.77922
y -7.55217 3.41739 -4.13478
z 3.04652 -2.26339 0.78313
μ [Debye] 11.61335

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.30100434 Eh
Final Single Point Energy -701.34906157
Nuclear Repulsion 884.14702645 Eh
Zero point vibrational energy 0.2088638 Eh
Dispersion correction -0.044479537 Eh
Total enthalpy -701.12461464 Eh
Final Gibbs free energy -701.17502538 Eh

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