GENERAL INFO

Title: /GGG GGG-H_tc_005_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304387
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 1.431316
N1 C8 1.377805
N1 H2 1.008277
C3 C4 1.528449
C3 H6 1.095162
C3 H5 1.093406
C4 O20 1.333780
C4 O7 1.205221
C8 C9 1.535088
C8 O10 1.203846
C9 N11 1.458268
C9 H12 1.091167
C9 H13 1.088869
N11 C15 1.341555
N11 H14 1.005256
C15 C16 1.533064
C15 O17 1.216236
C16 N22 1.490888
C16 H19 1.089776
C16 H18 1.087123
O20 H21 0.964373
N22 H23 1.034100
N22 H25 1.029499
N22 H24 1.016880

Total SCF energy

Value Units
Total Energy -701.28590671 Eh
Nuclear Repulsion 893.36007184 Eh
Electronic Energy -1594.64597856 Eh
One Electron Energy -2714.96942398 Eh
Two Electron Energy 1120.32344543 Eh
Potential Energy -1399.23686354 Eh
Kinetic Energy 697.95095683 Eh
Virial Ratio 2.00477820
Dispersion correction -0.045792919 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.08614 0.48211 0.56826
y -6.65711 2.99566 -3.66146
z 1.38204 -1.52761 -0.14557
μ [Debye] 9.42537

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.28590671 Eh
Final Single Point Energy -701.33498123
Nuclear Repulsion 893.36007184 Eh
Zero point vibrational energy 0.20887684 Eh
Dispersion correction -0.045792919 Eh
Total enthalpy -701.11044273 Eh
Final Gibbs free energy -701.16091083 Eh

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