GENERAL INFO

Title: /GGG GGG-H_cc_003_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304451
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 1.447951
N1 C8 1.339556
N1 H2 1.008924
C3 C4 1.524370
C3 H6 1.090633
C3 H5 1.089716
C4 O20 1.350068
C4 O7 1.194461
C8 C9 1.534425
C8 O10 1.230313
C9 N11 1.446569
C9 H13 1.092708
C9 H12 1.088061
N11 C15 1.350513
N11 H14 1.009913
C15 C16 1.531686
C15 O17 1.214896
C16 N22 1.493128
C16 H18 1.089149
C16 H19 1.084654
O20 H21 0.967804
N22 H24 1.033347
N22 H23 1.026717
N22 H25 1.017608

Total SCF energy

Value Units
Total Energy -701.29530069 Eh
Nuclear Repulsion 853.79893541 Eh
Electronic Energy -1555.09423610 Eh
One Electron Energy -2635.69570504 Eh
Two Electron Energy 1080.60146894 Eh
Potential Energy -1399.25232508 Eh
Kinetic Energy 697.95702439 Eh
Virial Ratio 2.00478293
Dispersion correction -0.044286225 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 4.94930 -2.39934 2.54996
y -0.21751 -0.34469 -0.56220
z -0.42037 0.60088 0.18051
μ [Debye] 6.65299

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.29530069 Eh
Final Single Point Energy -701.3426367
Nuclear Repulsion 853.79893541 Eh
Zero point vibrational energy 0.20981865 Eh
Dispersion correction -0.044286225 Eh
Total enthalpy -701.11756071 Eh
Final Gibbs free energy -701.16820204 Eh

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