GENERAL INFO

Title: /GGG GGG-H_ct_004_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304415
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 1.464040
N1 C8 1.330461
N1 H2 1.006832
C3 C4 1.534388
C3 H6 1.091736
C3 H5 1.086131
C4 O20 1.347594
C4 O7 1.191279
C8 C9 1.533236
C8 O10 1.239060
C9 N11 1.446588
C9 H12 1.093159
C9 H13 1.089082
N11 C15 1.350509
N11 H14 1.010314
C15 C16 1.532244
C15 O17 1.214776
C16 N22 1.493520
C16 H19 1.089422
C16 H18 1.083920
O20 H21 0.968457
N22 H25 1.028326
N22 H24 1.027775
N22 H23 1.018467

Total SCF energy

Value Units
Total Energy -701.28722227 Eh
Nuclear Repulsion 857.37952632 Eh
Electronic Energy -1558.66674859 Eh
One Electron Energy -2642.25871277 Eh
Two Electron Energy 1083.59196418 Eh
Potential Energy -1399.23875466 Eh
Kinetic Energy 697.95153239 Eh
Virial Ratio 2.00477926
Dispersion correction -0.044137715 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.57976 -1.19325 1.38650
y 2.09021 -0.86791 1.22231
z 4.99178 -2.72862 2.26316
μ [Debye] 7.42724

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.28722227 Eh
Final Single Point Energy -701.33483562
Nuclear Repulsion 857.37952632 Eh
Zero point vibrational energy 0.21038656 Eh
Dispersion correction -0.044137715 Eh
Total enthalpy -701.10910749 Eh
Final Gibbs free energy -701.15952776 Eh

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