GENERAL INFO

Title: /GGG GGG-H_cc_008_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304446
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 1.445395
N1 C8 1.372601
N1 H2 1.008653
C3 C4 1.520765
C3 H5 1.091660
C3 H6 1.086971
C4 O20 1.321802
C4 O7 1.216693
C8 C9 1.536386
C8 O10 1.206877
C9 N11 1.453961
C9 H13 1.089804
C9 H12 1.089134
N11 C15 1.339485
N11 H14 1.011205
C15 C16 1.533610
C15 O17 1.222139
C16 N22 1.489651
C16 H19 1.090202
C16 H18 1.083122
O20 H21 0.967808
N22 H25 1.034341
N22 H24 1.029439
N22 H23 1.017114

Total SCF energy

Value Units
Total Energy -701.28620157 Eh
Nuclear Repulsion 879.18759746 Eh
Electronic Energy -1580.47379903 Eh
One Electron Energy -2685.77647693 Eh
Two Electron Energy 1105.30267791 Eh
Potential Energy -1399.23302007 Eh
Kinetic Energy 697.94681850 Eh
Virial Ratio 2.00478458
Dispersion correction -0.045503746 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 6.78170 -3.26639 3.51531
y -1.70783 0.66738 -1.04045
z 2.51542 -2.18531 0.33011
μ [Debye] 9.35606

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.28620157 Eh
Final Single Point Energy -701.33490516
Nuclear Repulsion 879.18759746 Eh
Zero point vibrational energy 0.20968144 Eh
Dispersion correction -0.045503746 Eh
Total enthalpy -701.10964547 Eh
Final Gibbs free energy -701.16019101 Eh

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