GENERAL INFO

Title: /GGG GGG-H_cc_025_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304431
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 1.442959
N1 C8 1.352315
N1 H2 1.009631
C3 C4 1.535556
C3 H5 1.093355
C3 H6 1.090924
C4 O20 1.331814
C4 O7 1.201394
C8 C9 1.535975
C8 O10 1.224249
C9 N11 1.444511
C9 H12 1.090518
C9 H13 1.090188
N11 C15 1.350592
N11 H14 1.009238
C15 C16 1.533290
C15 O17 1.214631
C16 N22 1.495252
C16 H18 1.089080
C16 H19 1.086431
O20 H21 0.963607
N22 H24 1.031820
N22 H23 1.026510
N22 H25 1.017723

Total SCF energy

Value Units
Total Energy -701.29300953 Eh
Nuclear Repulsion 876.25260090 Eh
Electronic Energy -1577.54561043 Eh
One Electron Energy -2680.58116089 Eh
Two Electron Energy 1103.03555045 Eh
Potential Energy -1399.25381967 Eh
Kinetic Energy 697.96081014 Eh
Virial Ratio 2.00477419
Dispersion correction -0.045956105 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.01410 -0.00580 0.00830
y -0.69485 -0.14620 -0.84105
z 0.42036 0.24815 0.66852
μ [Debye] 2.73093

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.29300953 Eh
Final Single Point Energy -701.34227255
Nuclear Repulsion 876.2526009 Eh
Zero point vibrational energy 0.21005325 Eh
Dispersion correction -0.045956105 Eh
Total enthalpy -701.11711054 Eh
Final Gibbs free energy -701.16722866 Eh

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