GENERAL INFO

Title: /GGG GGG-H_tt_002_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304353
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 1.454002
N1 C8 1.328870
N1 H2 1.007957
C3 C4 1.515779
C3 H5 1.091453
C3 H6 1.091211
C4 O20 1.348991
C4 O7 1.194062
C8 C9 1.540554
C8 O10 1.236589
C9 N11 1.445986
C9 H12 1.089771
C9 H13 1.089664
N11 C15 1.357922
N11 H14 1.006627
C15 C16 1.529745
C15 O17 1.211219
C16 N22 1.504512
C16 H18 1.088080
C16 H19 1.087510
O20 H21 0.967105
N22 H25 1.049618
N22 H23 1.022080
N22 H24 1.017991

Total SCF energy

Value Units
Total Energy -701.29745775 Eh
Nuclear Repulsion 834.19782635 Eh
Electronic Energy -1535.49528410 Eh
One Electron Energy -2597.02087011 Eh
Two Electron Energy 1061.52558601 Eh
Potential Energy -1399.25470900 Eh
Kinetic Energy 697.95725125 Eh
Virial Ratio 2.00478569
Dispersion correction -0.042787113 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 4.31610 -2.82716 1.48894
y -7.67053 4.65481 -3.01572
z 4.64381 -2.90488 1.73893
μ [Debye] 9.62379

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.29745775 Eh
Final Single Point Energy -701.34357577
Nuclear Repulsion 834.19782635 Eh
Zero point vibrational energy 0.20909767 Eh
Dispersion correction -0.042787113 Eh
Total enthalpy -701.1190567 Eh
Final Gibbs free energy -701.17023751 Eh

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