GENERAL INFO

Title: /GGG GGG-H_cc_031_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304426
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 1.447033
N1 C8 1.333373
N1 H2 1.015582
C3 C4 1.531186
C3 H6 1.094851
C3 H5 1.094236
C4 O20 1.334772
C4 O7 1.195330
C8 C9 1.535842
C8 O10 1.231204
C9 N11 1.446705
C9 H12 1.094547
C9 H13 1.088467
N11 C15 1.352599
N11 H14 1.009959
C15 C16 1.531218
C15 O17 1.214372
C16 N22 1.492856
C16 H19 1.089193
C16 H18 1.084538
O20 H21 0.962751
N22 H24 1.034186
N22 H25 1.026329
N22 H23 1.017697

Total SCF energy

Value Units
Total Energy -701.28849557 Eh
Nuclear Repulsion 830.71421425 Eh
Electronic Energy -1532.00270982 Eh
One Electron Energy -2589.52462218 Eh
Two Electron Energy 1057.52191236 Eh
Potential Energy -1399.23298978 Eh
Kinetic Energy 697.94449421 Eh
Virial Ratio 2.00479121
Dispersion correction -0.043387130 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 4.47022 -2.71595 1.75427
y -0.90517 0.40855 -0.49662
z 6.88331 -4.47429 2.40902
μ [Debye] 7.67921

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.28849557 Eh
Final Single Point Energy -701.3351065
Nuclear Repulsion 830.71421425 Eh
Zero point vibrational energy 0.20927611 Eh
Dispersion correction -0.043387130 Eh
Total enthalpy -701.11041599 Eh
Final Gibbs free energy -701.16139048 Eh

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