GENERAL INFO

Title: /GGG GGG-H_cc_026_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304430
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 1.451196
N1 C8 1.328651
N1 H2 1.010399
C3 C4 1.525336
C3 H5 1.091096
C3 H6 1.088430
C4 O20 1.348040
C4 O7 1.193745
C8 C9 1.527341
C8 O10 1.242873
C9 N11 1.451912
C9 H12 1.091360
C9 H13 1.085492
N11 C15 1.369126
N11 H14 1.009281
C15 C16 1.533396
C15 O17 1.207407
C16 N22 1.492379
C16 H19 1.089812
C16 H18 1.087992
O20 H21 0.967781
N22 H25 1.096306
N22 H23 1.018855
N22 H24 1.017160

Total SCF energy

Value Units
Total Energy -701.28061366 Eh
Nuclear Repulsion 844.60200826 Eh
Electronic Energy -1545.88262192 Eh
One Electron Energy -2616.89362967 Eh
Two Electron Energy 1071.01100776 Eh
Potential Energy -1399.20244431 Eh
Kinetic Energy 697.92183065 Eh
Virial Ratio 2.00481255
Dispersion correction -0.043368993 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 6.01788 -4.41092 1.60696
y -3.27875 1.11990 -2.15886
z 2.88212 -1.73881 1.14331
μ [Debye] 7.43238

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.28061366 Eh
Final Single Point Energy -701.32680618
Nuclear Repulsion 844.60200826 Eh
Zero point vibrational energy 0.20817251 Eh
Dispersion correction -0.043368993 Eh
Total enthalpy -701.10392519 Eh
Final Gibbs free energy -701.15497431 Eh

Report data Creative Commons License
This HTML file Creative Commons License