GENERAL INFO

Title: /GGG GGG-H_ct_001_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304418
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 1.446319
N1 C8 1.351733
N1 H2 1.006736
C3 C4 1.522241
C3 H6 1.089969
C3 H5 1.088924
C4 O20 1.335000
C4 O7 1.202142
C8 C9 1.534729
C8 O10 1.213369
C9 N11 1.449038
C9 H13 1.093895
C9 H12 1.093429
N11 C15 1.319637
N11 H14 1.019017
C15 C16 1.543592
C15 O17 1.231100
C16 N22 1.491670
C16 H19 1.088388
C16 H18 1.088317
O20 H21 0.966767
N22 H24 1.075896
N22 H25 1.017020
N22 H23 1.016957

Total SCF energy

Value Units
Total Energy -701.29529780 Eh
Nuclear Repulsion 807.28317403 Eh
Electronic Energy -1508.57847183 Eh
One Electron Energy -2543.91027850 Eh
Two Electron Energy 1035.33180667 Eh
Potential Energy -1399.23684341 Eh
Kinetic Energy 697.94154561 Eh
Virial Ratio 2.00480520
Dispersion correction -0.041156082 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 10.43503 -5.32865 5.10638
y -6.21441 3.55578 -2.65864
z -3.49469 2.44169 -1.05300
μ [Debye] 14.87599

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.2952978 Eh
Final Single Point Energy -701.33978213
Nuclear Repulsion 807.28317403 Eh
Zero point vibrational energy 0.20759884 Eh
Dispersion correction -0.041156082 Eh
Total enthalpy -701.11722298 Eh
Final Gibbs free energy -701.16905681 Eh

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