GENERAL INFO

Title: /GGG GGG-H_tt_023_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304334
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 1.452840
N1 C8 1.371675
N1 H2 1.005247
C3 C4 1.525329
C3 H5 1.088244
C3 H6 1.087703
C4 O20 1.317836
C4 O7 1.220221
C8 C9 1.535742
C8 O10 1.209467
C9 N11 1.463912
C9 H13 1.089736
C9 H12 1.087842
N11 C15 1.345964
N11 H14 1.005586
C15 C16 1.532461
C15 O17 1.216950
C16 N22 1.490712
C16 H18 1.090163
C16 H19 1.088358
O20 H21 0.968450
N22 H25 1.052492
N22 H24 1.026610
N22 H23 1.017071

Total SCF energy

Value Units
Total Energy -701.29216654 Eh
Nuclear Repulsion 921.52084189 Eh
Electronic Energy -1622.81300843 Eh
One Electron Energy -2770.80531665 Eh
Two Electron Energy 1147.99230822 Eh
Potential Energy -1399.24911823 Eh
Kinetic Energy 697.95695169 Eh
Virial Ratio 2.00477854
Dispersion correction -0.047194678 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.04339 0.63560 0.59222
y -6.95554 3.75777 -3.19777
z -2.43874 1.47873 -0.96001
μ [Debye] 8.61893

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.29216654 Eh
Final Single Point Energy -701.34440593
Nuclear Repulsion 921.52084189 Eh
Zero point vibrational energy 0.20935344 Eh
Dispersion correction -0.047194678 Eh
Total enthalpy -701.11936598 Eh
Final Gibbs free energy -701.16855086 Eh

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