GENERAL INFO

Title: /GGG GGG-H_tt_010_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304345
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 1.459567
N1 C8 1.343427
N1 H2 1.006873
C3 C4 1.531236
C3 H6 1.090856
C3 H5 1.088909
C4 O20 1.347174
C4 O7 1.191754
C8 C9 1.539023
C8 O10 1.228095
C9 N11 1.446860
C9 H12 1.090200
C9 H13 1.089841
N11 C15 1.359374
N11 H14 1.006978
C15 C16 1.530875
C15 O17 1.211181
C16 N22 1.503538
C16 H19 1.087957
C16 H18 1.087927
O20 H21 0.962210
N22 H25 1.039842
N22 H24 1.023137
N22 H23 1.018550

Total SCF energy

Value Units
Total Energy -701.28454359 Eh
Nuclear Repulsion 865.52883199 Eh
Electronic Energy -1566.81337558 Eh
One Electron Energy -2659.23376182 Eh
Two Electron Energy 1092.42038624 Eh
Potential Energy -1399.23914773 Eh
Kinetic Energy 697.95460414 Eh
Virial Ratio 2.00477100
Dispersion correction -0.044162948 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.10811 -1.26027 0.84784
y -1.44298 0.45371 -0.98926
z -5.80805 3.13537 -2.67268
μ [Debye] 7.55762

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.28454359 Eh
Final Single Point Energy -701.33219037
Nuclear Repulsion 865.52883199 Eh
Zero point vibrational energy 0.20930944 Eh
Dispersion correction -0.044162948 Eh
Total enthalpy -701.10724896 Eh
Final Gibbs free energy -701.15804168 Eh

Report data Creative Commons License
This HTML file Creative Commons License