GENERAL INFO

Title: /GGG GGG-H_ct_008_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304411
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 1.458956
N1 C8 1.348999
N1 H2 1.006242
C3 C4 1.533406
C3 H6 1.090975
C3 H5 1.088348
C4 O20 1.362600
C4 O7 1.190539
C8 C9 1.532076
C8 O10 1.222884
C9 N11 1.445760
C9 H13 1.093958
C9 H12 1.090661
N11 C15 1.357860
N11 H14 1.009537
C15 C16 1.534235
C15 O17 1.212216
C16 N22 1.494076
C16 H18 1.089353
C16 H19 1.084267
O20 H21 0.962826
N22 H24 1.030473
N22 H23 1.025571
N22 H25 1.019010

Total SCF energy

Value Units
Total Energy -701.28561973 Eh
Nuclear Repulsion 897.43092427 Eh
Electronic Energy -1598.71654401 Eh
One Electron Energy -2722.23539084 Eh
Two Electron Energy 1123.51884684 Eh
Potential Energy -1399.23688863 Eh
Kinetic Energy 697.95126889 Eh
Virial Ratio 2.00477734
Dispersion correction -0.047028696 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -2.40259 1.30688 -1.09572
y -2.21811 1.16366 -1.05445
z -3.40665 2.03247 -1.37418
μ [Debye] 5.20964

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.28561973 Eh
Final Single Point Energy -701.33608151
Nuclear Repulsion 897.43092427 Eh
Zero point vibrational energy 0.20928386 Eh
Dispersion correction -0.047028696 Eh
Total enthalpy -701.11117054 Eh
Final Gibbs free energy -701.16130064 Eh

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