GENERAL INFO

Title: /GGG GGG-H_tc_030_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304362
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 1.442664
N1 C8 1.369319
N1 H2 1.008692
C3 C4 1.522716
C3 H5 1.093605
C3 H6 1.086301
C4 O20 1.323140
C4 O7 1.217509
C8 C9 1.532330
C8 O10 1.208871
C9 N11 1.459430
C9 H13 1.089041
C9 H12 1.087993
N11 C15 1.336111
N11 H14 1.007340
C15 C16 1.531289
C15 O17 1.221914
C16 N22 1.490174
C16 H19 1.089875
C16 H18 1.087548
O20 H21 0.967597
N22 H23 1.033556
N22 H24 1.029575
N22 H25 1.017125

Total SCF energy

Value Units
Total Energy -701.29643073 Eh
Nuclear Repulsion 881.79237561 Eh
Electronic Energy -1583.08880633 Eh
One Electron Energy -2691.50526955 Eh
Two Electron Energy 1108.41646322 Eh
Potential Energy -1399.25770988 Eh
Kinetic Energy 697.96127916 Eh
Virial Ratio 2.00477842
Dispersion correction -0.045101923 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 6.82083 -3.36182 3.45901
y -3.84039 1.15962 -2.68077
z 2.65574 -2.50141 0.15432
μ [Debye] 11.13038

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.29643073 Eh
Final Single Point Energy -701.34508625
Nuclear Repulsion 881.79237561 Eh
Zero point vibrational energy 0.20981449 Eh
Dispersion correction -0.045101923 Eh
Total enthalpy -701.11967388 Eh
Final Gibbs free energy -701.17003044 Eh

Report data Creative Commons License
This HTML file Creative Commons License