GENERAL INFO

Title: /GGG GGG-H_ct_016_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304403
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 1.448793
N1 C8 1.319212
N1 H2 1.014121
C3 C4 1.526852
C3 H6 1.093090
C3 H5 1.092988
C4 O20 1.331690
C4 O7 1.198433
C8 C9 1.527256
C8 O10 1.245760
C9 N11 1.449861
C9 H13 1.091979
C9 H12 1.089005
N11 C15 1.367150
N11 H14 1.009544
C15 C16 1.534270
C15 O17 1.207353
C16 N22 1.493741
C16 H18 1.088871
C16 H19 1.088690
O20 H21 0.963153
N22 H24 1.099198
N22 H23 1.018731
N22 H25 1.017079

Total SCF energy

Value Units
Total Energy -701.28264261 Eh
Nuclear Repulsion 823.34748603 Eh
Electronic Energy -1524.63012864 Eh
One Electron Energy -2574.56998855 Eh
Two Electron Energy 1049.93985990 Eh
Potential Energy -1399.20103190 Eh
Kinetic Energy 697.91838929 Eh
Virial Ratio 2.00482041
Dispersion correction -0.042136223 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 7.27913 -5.12240 2.15673
y -5.70616 2.90650 -2.79967
z -4.98737 3.56105 -1.42632
μ [Debye] 9.68688

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.28264261 Eh
Final Single Point Energy -701.32769952
Nuclear Repulsion 823.34748603 Eh
Zero point vibrational energy 0.207721 Eh
Dispersion correction -0.042136223 Eh
Total enthalpy -701.10530508 Eh
Final Gibbs free energy -701.15646465 Eh

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