GENERAL INFO

Title: /GGG GGG-H_cc_021_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304435
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 1.443385
N1 C8 1.342483
N1 H2 1.012712
C3 C4 1.518502
C3 H5 1.094211
C3 H6 1.094199
C4 O20 1.335542
C4 O7 1.198774
C8 C9 1.539505
C8 O10 1.215765
C9 N11 1.448046
C9 H12 1.093954
C9 H13 1.093949
N11 C15 1.319386
N11 H14 1.020640
C15 C16 1.544054
C15 O17 1.231177
C16 N22 1.491568
C16 H18 1.088330
C16 H19 1.088328
O20 H21 0.967338
N22 H24 1.076935
N22 H25 1.016985
N22 H23 1.016984

Total SCF energy

Value Units
Total Energy -701.28934789 Eh
Nuclear Repulsion 797.56662706 Eh
Electronic Energy -1498.85597494 Eh
One Electron Energy -2523.88408338 Eh
Two Electron Energy 1025.02810844 Eh
Potential Energy -1399.21034933 Eh
Kinetic Energy 697.92100144 Eh
Virial Ratio 2.00482626
Dispersion correction -0.040890763 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 13.30400 -7.55080 5.75319
y -5.09227 2.69471 -2.39756
z -0.02610 0.01663 -0.00947
μ [Debye] 15.84248

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.28934789 Eh
Final Single Point Energy -701.33383877
Nuclear Repulsion 797.56662706 Eh
Zero point vibrational energy 0.20721992 Eh
Dispersion correction -0.040890763 Eh
Total enthalpy -701.11180247 Eh
Final Gibbs free energy -701.16383793 Eh

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