GENERAL INFO

Title: /GGG GGG-H_tc_023_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304369
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 1.445401
N1 C8 1.338273
N1 H2 1.008650
C3 C4 1.524857
C3 H6 1.092363
C3 H5 1.088807
C4 O20 1.333616
C4 O7 1.201385
C8 C9 1.537665
C8 O10 1.234376
C9 N11 1.445775
C9 H12 1.090171
C9 H13 1.087446
N11 C15 1.356814
N11 H14 1.006849
C15 C16 1.529771
C15 O17 1.211545
C16 N22 1.504401
C16 H19 1.088074
C16 H18 1.087452
O20 H21 0.967423
N22 H23 1.050581
N22 H25 1.021907
N22 H24 1.017835

Total SCF energy

Value Units
Total Energy -701.29943586 Eh
Nuclear Repulsion 854.75478042 Eh
Electronic Energy -1556.05421628 Eh
One Electron Energy -2638.30645267 Eh
Two Electron Energy 1082.25223639 Eh
Potential Energy -1399.26583219 Eh
Kinetic Energy 697.96639632 Eh
Virial Ratio 2.00477536
Dispersion correction -0.044267030 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 5.86479 -3.80478 2.06002
y -3.79562 1.83112 -1.96450
z -0.80999 1.03887 0.22887
μ [Debye] 7.25874

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.29943586 Eh
Final Single Point Energy -701.34685552
Nuclear Repulsion 854.75478042 Eh
Zero point vibrational energy 0.20964435 Eh
Dispersion correction -0.044267030 Eh
Total enthalpy -701.12222058 Eh
Final Gibbs free energy -701.17289111 Eh

Report data Creative Commons License
This HTML file Creative Commons License