GENERAL INFO

Title: /GGG GGG-H_tc_035_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304358
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 1.445648
N1 C8 1.348660
N1 H2 1.009651
C3 C4 1.535489
C3 H6 1.093174
C3 H5 1.090711
C4 O20 1.332987
C4 O7 1.200546
C8 C9 1.533759
C8 O10 1.230983
C9 N11 1.448699
C9 H12 1.090712
C9 H13 1.084220
N11 C15 1.357604
N11 H14 1.009359
C15 C16 1.530673
C15 O17 1.211473
C16 N22 1.505438
C16 H19 1.088035
C16 H18 1.087416
O20 H21 0.963439
N22 H25 1.048537
N22 H24 1.022373
N22 H23 1.017834

Total SCF energy

Value Units
Total Energy -701.28795269 Eh
Nuclear Repulsion 864.39715377 Eh
Electronic Energy -1565.68510646 Eh
One Electron Energy -2657.37458055 Eh
Two Electron Energy 1091.68947410 Eh
Potential Energy -1399.24363237 Eh
Kinetic Energy 697.95567968 Eh
Virial Ratio 2.00477433
Dispersion correction -0.045290496 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 3.86087 -2.67577 1.18510
y -1.08884 0.25605 -0.83279
z 1.09719 0.00903 1.10622
μ [Debye] 4.63257

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.28795269 Eh
Final Single Point Energy -701.3362382
Nuclear Repulsion 864.39715377 Eh
Zero point vibrational energy 0.209953 Eh
Dispersion correction -0.045290496 Eh
Total enthalpy -701.11135246 Eh
Final Gibbs free energy -701.16178988 Eh

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