GENERAL INFO

Title: /GGG GGG-H_tt_028_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304330
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 1.443734
N1 C8 1.339748
N1 H2 1.006560
C3 C4 1.534231
C3 H6 1.091166
C3 H5 1.090986
C4 O20 1.340318
C4 O7 1.195102
C8 C9 1.536712
C8 O10 1.231669
C9 N11 1.445404
C9 H13 1.090047
C9 H12 1.089562
N11 C15 1.357872
N11 H14 1.007218
C15 C16 1.529946
C15 O17 1.210898
C16 N22 1.504986
C16 H18 1.088096
C16 H19 1.087405
O20 H21 0.962874
N22 H24 1.049365
N22 H25 1.021985
N22 H23 1.017993

Total SCF energy

Value Units
Total Energy -701.29123907 Eh
Nuclear Repulsion 862.63742615 Eh
Electronic Energy -1563.92866522 Eh
One Electron Energy -2653.92911672 Eh
Two Electron Energy 1090.00045150 Eh
Potential Energy -1399.25335743 Eh
Kinetic Energy 697.96211836 Eh
Virial Ratio 2.00476977
Dispersion correction -0.043863679 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 5.24983 -3.01788 2.23194
y -0.68781 0.10185 -0.58596
z 1.67647 -1.49765 0.17882
μ [Debye] 5.88299

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.29123907 Eh
Final Single Point Energy -701.33875153
Nuclear Repulsion 862.63742615 Eh
Zero point vibrational energy 0.20930136 Eh
Dispersion correction -0.043863679 Eh
Total enthalpy -701.11395974 Eh
Final Gibbs free energy -701.16463577 Eh

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