GENERAL INFO

Title: /GGG GGG-H_ct_024_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304396
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 1.463188
N1 C8 1.329491
N1 H2 1.006855
C3 C4 1.535132
C3 H6 1.091440
C3 H5 1.086300
C4 O20 1.344005
C4 O7 1.192050
C8 C9 1.532343
C8 O10 1.239744
C9 N11 1.447635
C9 H13 1.092735
C9 H12 1.089160
N11 C15 1.351547
N11 H14 1.010660
C15 C16 1.532308
C15 O17 1.214276
C16 N22 1.493191
C16 H18 1.089361
C16 H19 1.083978
O20 H21 0.967774
N22 H23 1.028805
N22 H25 1.028329
N22 H24 1.018216

Total SCF energy

Value Units
Total Energy -701.28717759 Eh
Nuclear Repulsion 857.41312155 Eh
Electronic Energy -1558.70029914 Eh
One Electron Energy -2642.39359295 Eh
Two Electron Energy 1083.69329382 Eh
Potential Energy -1399.23899601 Eh
Kinetic Energy 697.95181842 Eh
Virial Ratio 2.00477878
Dispersion correction -0.043962304 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 3.99440 -1.96458 2.02982
y -6.48754 3.89889 -2.58865
z -7.37648 4.04079 -3.33569
μ [Debye] 11.90801

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.28717759 Eh
Final Single Point Energy -701.33478969
Nuclear Repulsion 857.41312155 Eh
Zero point vibrational energy 0.21032038 Eh
Dispersion correction -0.043962304 Eh
Total enthalpy -701.109056 Eh
Final Gibbs free energy -701.15951297 Eh

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