GENERAL INFO

Title: /GGG GGG-H_tc_038_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304356
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 1.444786
N1 C8 1.339801
N1 H2 1.012507
C3 C4 1.517376
C3 H5 1.093783
C3 H6 1.093767
C4 O20 1.334984
C4 O7 1.199725
C8 C9 1.532313
C8 O10 1.221428
C9 N11 1.448696
C9 H12 1.092327
C9 H13 1.092327
N11 C15 1.316114
N11 H14 1.019309
C15 C16 1.542425
C15 O17 1.232025
C16 N22 1.493469
C16 H19 1.088109
C16 H18 1.088109
O20 H21 0.967182
N22 H24 1.067290
N22 H25 1.017287
N22 H23 1.017287

Total SCF energy

Value Units
Total Energy -701.29466819 Eh
Nuclear Repulsion 793.73012308 Eh
Electronic Energy -1495.02479127 Eh
One Electron Energy -2517.12625538 Eh
Two Electron Energy 1022.10146411 Eh
Potential Energy -1399.23115012 Eh
Kinetic Energy 697.93648193 Eh
Virial Ratio 2.00481159
Dispersion correction -0.040401058 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 13.50606 -7.52824 5.97782
y -5.03363 2.78161 -2.25202
z 0.02132 -0.01308 0.00824
μ [Debye] 16.23691

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.29466819 Eh
Final Single Point Energy -701.34270401
Nuclear Repulsion 793.73012308 Eh
Zero point vibrational energy 0.20761811 Eh
Dispersion correction -0.040401058 Eh
Total enthalpy -701.11382472 Eh
Final Gibbs free energy -701.16621388 Eh

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