GENERAL INFO

Title: /GGG GGG-H_ct_025_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304395
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 1.444187
N1 C8 1.337589
N1 H2 1.011075
C3 C4 1.522775
C3 H6 1.093949
C3 H5 1.093943
C4 O20 1.335568
C4 O7 1.199110
C8 C9 1.537524
C8 O10 1.217793
C9 N11 1.448994
C9 H13 1.093463
C9 H12 1.093460
N11 C15 1.320250
N11 H14 1.019189
C15 C16 1.543709
C15 O17 1.230711
C16 N22 1.491850
C16 H19 1.088370
C16 H18 1.088369
O20 H21 0.963048
N22 H24 1.074420
N22 H25 1.017098
N22 H23 1.017096

Total SCF energy

Value Units
Total Energy -701.28791510 Eh
Nuclear Repulsion 792.53940253 Eh
Electronic Energy -1493.82731762 Eh
One Electron Energy -2514.03973468 Eh
Two Electron Energy 1020.21241705 Eh
Potential Energy -1399.21007300 Eh
Kinetic Energy 697.92215790 Eh
Virial Ratio 2.00482254
Dispersion correction -0.040513541 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 12.27320 -6.55477 5.71843
y -1.69296 0.98252 -0.71044
z -0.04364 0.02252 -0.02112
μ [Debye] 14.64694

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.2879151 Eh
Final Single Point Energy -701.33213047
Nuclear Repulsion 792.53940253 Eh
Zero point vibrational energy 0.20709798 Eh
Dispersion correction -0.040513541 Eh
Total enthalpy -701.10986025 Eh
Final Gibbs free energy -701.16181068 Eh

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