GENERAL INFO

Title: /GGG GGG-H_tt_029_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304329
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 1.439703
N1 C8 1.358260
N1 H2 1.004982
C3 C4 1.519351
C3 H5 1.091336
C3 H6 1.089768
C4 O20 1.392189
C4 O7 1.188727
C8 C9 1.530512
C8 O10 1.212976
C9 N11 1.467442
C9 H12 1.087968
C9 H13 1.086270
N11 C15 1.334181
N11 H14 1.007796
C15 C16 1.532336
C15 O17 1.224330
C16 N22 1.495435
C16 H18 1.089532
C16 H19 1.087731
O20 H21 0.969007
N22 H25 1.031246
N22 H24 1.030988
N22 H23 1.018114

Total SCF energy

Value Units
Total Energy -701.28387273 Eh
Nuclear Repulsion 893.80565592 Eh
Electronic Energy -1595.08952864 Eh
One Electron Energy -2715.48126726 Eh
Two Electron Energy 1120.39173862 Eh
Potential Energy -1399.22948691 Eh
Kinetic Energy 697.94561418 Eh
Virial Ratio 2.00478298
Dispersion correction -0.044863827 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 5.34779 -2.26770 3.08009
y -3.33340 1.10610 -2.22730
z -5.83281 3.30513 -2.52769
μ [Debye] 11.60269

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.28387273 Eh
Final Single Point Energy -701.33310785
Nuclear Repulsion 893.80565592 Eh
Zero point vibrational energy 0.20940829 Eh
Dispersion correction -0.044863827 Eh
Total enthalpy -701.10776329 Eh
Final Gibbs free energy -701.15811764 Eh

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