GENERAL INFO

Title: /GGG GGG-H_cc_013_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304441
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 1.444057
N1 C8 1.347120
N1 H2 1.009258
C3 C4 1.525933
C3 H6 1.092306
C3 H5 1.088954
C4 O20 1.328551
C4 O7 1.206092
C8 C9 1.535993
C8 O10 1.226502
C9 N11 1.444658
C9 H12 1.090305
C9 H13 1.090267
N11 C15 1.349668
N11 H14 1.009250
C15 C16 1.533768
C15 O17 1.214806
C16 N22 1.494931
C16 H19 1.089019
C16 H18 1.086648
O20 H21 0.967656
N22 H24 1.033092
N22 H23 1.026523
N22 H25 1.017559

Total SCF energy

Value Units
Total Energy -701.30238194 Eh
Nuclear Repulsion 873.42175158 Eh
Electronic Energy -1574.72413351 Eh
One Electron Energy -2675.02321769 Eh
Two Electron Energy 1100.29908418 Eh
Potential Energy -1399.27124923 Eh
Kinetic Energy 697.96886729 Eh
Virial Ratio 2.00477602
Dispersion correction -0.045584295 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 1.44807 -0.54834 0.89973
y -0.86021 -0.20098 -1.06119
z -0.21071 0.37498 0.16427
μ [Debye] 3.56090

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.30238194 Eh
Final Single Point Energy -701.35127142
Nuclear Repulsion 873.42175158 Eh
Zero point vibrational energy 0.21021317 Eh
Dispersion correction -0.045584295 Eh
Total enthalpy -701.12605033 Eh
Final Gibbs free energy -701.17619011 Eh

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