GENERAL INFO

Title: /GGG GGG-H_tc_020_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304372
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 1.445796
N1 C8 1.386965
N1 H2 1.009904
C3 C4 1.522700
C3 H6 1.092803
C3 H5 1.087332
C4 O20 1.323099
C4 O7 1.214220
C8 C9 1.535607
C8 O10 1.204052
C9 N11 1.455782
C9 H12 1.090607
C9 H13 1.089235
N11 C15 1.342009
N11 H14 1.005814
C15 C16 1.531798
C15 O17 1.217719
C16 N22 1.492139
C16 H19 1.089809
C16 H18 1.087284
O20 H21 0.970391
N22 H25 1.040774
N22 H23 1.029115
N22 H24 1.017487

Total SCF energy

Value Units
Total Energy -701.28818504 Eh
Nuclear Repulsion 900.33012380 Eh
Electronic Energy -1601.61830884 Eh
One Electron Energy -2728.06330213 Eh
Two Electron Energy 1126.44499329 Eh
Potential Energy -1399.24061936 Eh
Kinetic Energy 697.95243432 Eh
Virial Ratio 2.00477934
Dispersion correction -0.047192659 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.18754 -0.55660 1.63093
y -6.60317 3.66498 -2.93819
z 2.05136 -1.69474 0.35662
μ [Debye] 8.58965

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.28818504 Eh
Final Single Point Energy -701.3391171
Nuclear Repulsion 900.3301238 Eh
Zero point vibrational energy 0.2094948 Eh
Dispersion correction -0.047192659 Eh
Total enthalpy -701.1137491 Eh
Final Gibbs free energy -701.16352459 Eh

Report data Creative Commons License
This HTML file Creative Commons License