GENERAL INFO

Title: /GGG GGG-H_tc_002_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304390
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 1.445586
N1 C8 1.348498
N1 H2 1.009638
C3 C4 1.535423
C3 H5 1.093194
C3 H6 1.090704
C4 O20 1.333104
C4 O7 1.200460
C8 C9 1.533830
C8 O10 1.231005
C9 N11 1.448697
C9 H13 1.090725
C9 H12 1.084168
N11 C15 1.357639
N11 H14 1.009358
C15 C16 1.530670
C15 O17 1.211491
C16 N22 1.505333
C16 H18 1.088020
C16 H19 1.087439
O20 H21 0.963429
N22 H24 1.048396
N22 H25 1.022406
N22 H23 1.017841

Total SCF energy

Value Units
Total Energy -701.28738753 Eh
Nuclear Repulsion 873.04233627 Eh
Electronic Energy -1574.32972380 Eh
One Electron Energy -2674.53943324 Eh
Two Electron Energy 1100.20970944 Eh
Potential Energy -1399.24638955 Eh
Kinetic Energy 697.95900202 Eh
Virial Ratio 2.00476874
Dispersion correction -0.045274481 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 3.91724 -2.70147 1.21577
y -0.73922 -0.04349 -0.78271
z -1.31636 0.18842 -1.12794
μ [Debye] 4.66126

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.28738753 Eh
Final Single Point Energy -701.33623751
Nuclear Repulsion 873.04233627 Eh
Zero point vibrational energy 0.20994775 Eh
Dispersion correction -0.045274481 Eh
Total enthalpy -701.11124231 Eh
Final Gibbs free energy -701.16140344 Eh

Report data Creative Commons License
This HTML file Creative Commons License