GENERAL INFO

Title: /GGG GGG-H_cc_027_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304429
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 1.450870
N1 C8 1.322662
N1 H2 1.016306
C3 C4 1.520896
C3 H5 1.092373
C3 H6 1.092057
C4 O20 1.329797
C4 O7 1.199979
C8 C9 1.527390
C8 O10 1.244908
C9 N11 1.453060
C9 H12 1.091964
C9 H13 1.087496
N11 C15 1.370424
N11 H14 1.008949
C15 C16 1.533780
C15 O17 1.207386
C16 N22 1.492500
C16 H19 1.090689
C16 H18 1.087377
O20 H21 0.967830
N22 H23 1.099156
N22 H24 1.018915
N22 H25 1.017291

Total SCF energy

Value Units
Total Energy -701.28604253 Eh
Nuclear Repulsion 830.66956312 Eh
Electronic Energy -1531.95560565 Eh
One Electron Energy -2589.17933505 Eh
Two Electron Energy 1057.22372940 Eh
Potential Energy -1399.21044038 Eh
Kinetic Energy 697.92439785 Eh
Virial Ratio 2.00481663
Dispersion correction -0.042759217 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 4.01268 -3.33747 0.67521
y -2.82692 1.45780 -1.36912
z 7.39572 -5.14623 2.24949
μ [Debye] 6.91004

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.28604253 Eh
Final Single Point Energy -701.33158999
Nuclear Repulsion 830.66956312 Eh
Zero point vibrational energy 0.20800748 Eh
Dispersion correction -0.042759217 Eh
Total enthalpy -701.10909368 Eh
Final Gibbs free energy -701.16025763 Eh

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