GENERAL INFO

Title: /GGG GGG-H_ct_012_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304407
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 1.443528
N1 C8 1.343216
N1 H2 1.005717
C3 C4 1.521816
C3 H5 1.091929
C3 H6 1.089075
C4 O20 1.327870
C4 O7 1.208918
C8 C9 1.534225
C8 O10 1.225122
C9 N11 1.444739
C9 H12 1.093619
C9 H13 1.090804
N11 C15 1.354158
N11 H14 1.008986
C15 C16 1.533112
C15 O17 1.212550
C16 N22 1.492152
C16 H18 1.088696
C16 H19 1.085074
O20 H21 0.967074
N22 H24 1.033794
N22 H25 1.023104
N22 H23 1.018142

Total SCF energy

Value Units
Total Energy -701.30854375 Eh
Nuclear Repulsion 885.29166074 Eh
Electronic Energy -1586.60020449 Eh
One Electron Energy -2698.63782644 Eh
Two Electron Energy 1112.03762195 Eh
Potential Energy -1399.28804702 Eh
Kinetic Energy 697.97950327 Eh
Virial Ratio 2.00476954
Dispersion correction -0.046146290 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.67533 0.81412 0.13879
y -1.87042 0.47300 -1.39742
z 2.02634 -1.66993 0.35640
μ [Debye] 3.68260

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.30854375 Eh
Final Single Point Energy -701.35790111
Nuclear Repulsion 885.29166074 Eh
Zero point vibrational energy 0.20998984 Eh
Dispersion correction -0.046146290 Eh
Total enthalpy -701.13277975 Eh
Final Gibbs free energy -701.18284482 Eh

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