GENERAL INFO

Title: /GGG GGG-H_ct_015_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304404
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 1.450928
N1 C8 1.318960
N1 H2 1.012751
C3 C4 1.516203
C3 H5 1.091528
C3 H6 1.091488
C4 O20 1.328154
C4 O7 1.203356
C8 C9 1.527042
C8 O10 1.245910
C9 N11 1.450188
C9 H12 1.092048
C9 H13 1.089010
N11 C15 1.367367
N11 H14 1.009441
C15 C16 1.534058
C15 O17 1.207539
C16 N22 1.492990
C16 H19 1.089008
C16 H18 1.088616
O20 H21 0.967757
N22 H23 1.102508
N22 H24 1.018666
N22 H25 1.016987

Total SCF energy

Value Units
Total Energy -701.29350517 Eh
Nuclear Repulsion 823.45472907 Eh
Electronic Energy -1524.74823425 Eh
One Electron Energy -2575.02688668 Eh
Two Electron Energy 1050.27865244 Eh
Potential Energy -1399.22395396 Eh
Kinetic Energy 697.93044879 Eh
Virial Ratio 2.00481861
Dispersion correction -0.041978488 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 5.89574 -4.76072 1.13502
y -4.81654 2.61631 -2.20023
z 5.30533 -3.77469 1.53065
μ [Debye] 7.39841

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.29350517 Eh
Final Single Point Energy -701.33835166
Nuclear Repulsion 823.45472907 Eh
Zero point vibrational energy 0.20793168 Eh
Dispersion correction -0.041978488 Eh
Total enthalpy -701.11588877 Eh
Final Gibbs free energy -701.16702639 Eh

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