GENERAL INFO

Title: /GGG GGG-H_cc_038_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304420
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 1.445863
N1 C8 1.379328
N1 H2 1.009267
C3 C4 1.524740
C3 H6 1.092187
C3 H5 1.090321
C4 O20 1.323906
C4 O7 1.211530
C8 C9 1.535982
C8 O10 1.205555
C9 N11 1.457843
C9 H13 1.090005
C9 H12 1.086770
N11 C15 1.343136
N11 H14 1.012090
C15 C16 1.535269
C15 O17 1.219094
C16 N22 1.490580
C16 H19 1.090088
C16 H18 1.083348
O20 H21 0.968084
N22 H24 1.035330
N22 H25 1.033243
N22 H23 1.017222

Total SCF energy

Value Units
Total Energy -701.28428102 Eh
Nuclear Repulsion 894.77532002 Eh
Electronic Energy -1596.05960105 Eh
One Electron Energy -2716.49220196 Eh
Two Electron Energy 1120.43260091 Eh
Potential Energy -1399.22827268 Eh
Kinetic Energy 697.94399166 Eh
Virial Ratio 2.00478590
Dispersion correction -0.046469828 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 4.11681 -2.08017 2.03663
y -5.69213 3.84499 -1.84714
z 1.59324 -1.49497 0.09827
μ [Debye] 6.99315

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.28428102 Eh
Final Single Point Energy -701.33462392
Nuclear Repulsion 894.77532002 Eh
Zero point vibrational energy 0.2097249 Eh
Dispersion correction -0.046469828 Eh
Total enthalpy -701.10957352 Eh
Final Gibbs free energy -701.15961193 Eh

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