GENERAL INFO

Title: /GGG GGG-H_cc_022_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304434
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 1.445538
N1 C8 1.344287
N1 H2 1.009373
C3 C4 1.533637
C3 H6 1.093805
C3 H5 1.090611
C4 O20 1.333701
C4 O7 1.198688
C8 C9 1.531422
C8 O10 1.230793
C9 N11 1.449710
C9 H12 1.090948
C9 H13 1.084787
N11 C15 1.351188
N11 H14 1.013083
C15 C16 1.533265
C15 O17 1.215089
C16 N22 1.493595
C16 H19 1.088740
C16 H18 1.084112
O20 H21 0.963241
N22 H24 1.035932
N22 H25 1.025885
N22 H23 1.017535

Total SCF energy

Value Units
Total Energy -701.29203613 Eh
Nuclear Repulsion 869.30149280 Eh
Electronic Energy -1570.59352893 Eh
One Electron Energy -2666.94379415 Eh
Two Electron Energy 1096.35026521 Eh
Potential Energy -1399.25299999 Eh
Kinetic Energy 697.96096386 Eh
Virial Ratio 2.00477258
Dispersion correction -0.045239288 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.78109 -1.95182 0.82926
y -8.01116 4.93142 -3.07975
z 0.38048 -0.99571 -0.61522
μ [Debye] 8.25635

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.29203613 Eh
Final Single Point Energy -701.3405974
Nuclear Repulsion 869.3014928 Eh
Zero point vibrational energy 0.21020376 Eh
Dispersion correction -0.045239288 Eh
Total enthalpy -701.11537689 Eh
Final Gibbs free energy -701.16569193 Eh

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