GENERAL INFO

Title: /GGG GGG-H_cc_010_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304444
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 1.448881
N1 C8 1.332623
N1 H2 1.014411
C3 C4 1.519622
C3 H5 1.093245
C3 H6 1.092551
C4 O20 1.331217
C4 O7 1.200248
C8 C9 1.535871
C8 O10 1.232109
C9 N11 1.446821
C9 H13 1.094434
C9 H12 1.088344
N11 C15 1.351797
N11 H14 1.009923
C15 C16 1.531252
C15 O17 1.214646
C16 N22 1.492791
C16 H18 1.089128
C16 H19 1.084564
O20 H21 0.967614
N22 H24 1.034846
N22 H23 1.026199
N22 H25 1.017587

Total SCF energy

Value Units
Total Energy -701.30054185 Eh
Nuclear Repulsion 830.66377223 Eh
Electronic Energy -1531.96431408 Eh
One Electron Energy -2589.69142360 Eh
Two Electron Energy 1057.72710952 Eh
Potential Energy -1399.25897733 Eh
Kinetic Energy 697.95843548 Eh
Virial Ratio 2.00478840
Dispersion correction -0.043252104 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 4.57159 -2.88388 1.68771
y -1.57889 0.59371 -0.98517
z -5.40232 4.05749 -1.34482
μ [Debye] 6.02973

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.30054185 Eh
Final Single Point Energy -701.34696579
Nuclear Repulsion 830.66377223 Eh
Zero point vibrational energy 0.20963429 Eh
Dispersion correction -0.043252104 Eh
Total enthalpy -701.12208224 Eh
Final Gibbs free energy -701.17302707 Eh

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