GENERAL INFO

Title: /GGG GGG-H_tt_022_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304335
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 1.454001
N1 C8 1.328875
N1 H2 1.007957
C3 C4 1.515775
C3 H6 1.091444
C3 H5 1.091220
C4 O20 1.348989
C4 O7 1.194062
C8 C9 1.540554
C8 O10 1.236585
C9 N11 1.445989
C9 H13 1.089770
C9 H12 1.089666
N11 C15 1.357920
N11 H14 1.006630
C15 C16 1.529744
C15 O17 1.211217
C16 N22 1.504498
C16 H19 1.088078
C16 H18 1.087510
O20 H21 0.967104
N22 H24 1.049591
N22 H23 1.022086
N22 H25 1.017991

Total SCF energy

Value Units
Total Energy -701.29748498 Eh
Nuclear Repulsion 834.41554664 Eh
Electronic Energy -1535.71303163 Eh
One Electron Energy -2597.46092399 Eh
Two Electron Energy 1061.74789236 Eh
Potential Energy -1399.25511449 Eh
Kinetic Energy 697.95762951 Eh
Virial Ratio 2.00478518
Dispersion correction -0.042786340 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 4.29700 -2.81517 1.48184
y -7.66803 4.65282 -3.01520
z -4.66300 2.91818 -1.74482
μ [Debye] 9.62254

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.29748498 Eh
Final Single Point Energy -701.34357553
Nuclear Repulsion 834.41554664 Eh
Zero point vibrational energy 0.20909819 Eh
Dispersion correction -0.042786340 Eh
Total enthalpy -701.1190781 Eh
Final Gibbs free energy -701.17025919 Eh

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