GENERAL INFO

Title: /GGG GGG-H_cc_004_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304450
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 1.439103
N1 C8 1.367284
N1 H2 1.008327
C3 C4 1.532363
C3 H5 1.094410
C3 H6 1.092111
C4 O20 1.328737
C4 O7 1.206052
C8 C9 1.524259
C8 O10 1.210479
C9 N11 1.455197
C9 H13 1.091969
C9 H12 1.090128
N11 C15 1.346620
N11 H14 1.010397
C15 C16 1.532355
C15 O17 1.221596
C16 N22 1.495334
C16 H18 1.089432
C16 H19 1.076799
O20 H21 0.964293
N22 H24 1.033649
N22 H25 1.024911
N22 H23 1.017454

Total SCF energy

Value Units
Total Energy -701.28292884 Eh
Nuclear Repulsion 883.58871714 Eh
Electronic Energy -1584.87164598 Eh
One Electron Energy -2695.13837254 Eh
Two Electron Energy 1110.26672657 Eh
Potential Energy -1399.23614806 Eh
Kinetic Energy 697.95321922 Eh
Virial Ratio 2.00477068
Dispersion correction -0.045439547 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.68207 0.13573 0.81780
y -1.37256 0.57292 -0.79965
z 1.69076 -0.14687 1.54388
μ [Debye] 4.88383

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.28292884 Eh
Final Single Point Energy -701.33168882
Nuclear Repulsion 883.58871714 Eh
Zero point vibrational energy 0.2096394 Eh
Dispersion correction -0.045439547 Eh
Total enthalpy -701.10638792 Eh
Final Gibbs free energy -701.15697855 Eh

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