GENERAL INFO

Title: /GGG GGG-H_ct_026_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304394
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 1.446336
N1 C8 1.327883
N1 H2 1.013003
C3 C4 1.526106
C3 H6 1.093556
C3 H5 1.093338
C4 O20 1.333872
C4 O7 1.198007
C8 C9 1.534576
C8 O10 1.234999
C9 N11 1.448857
C9 H12 1.092513
C9 H13 1.088869
N11 C15 1.351247
N11 H14 1.010338
C15 C16 1.531568
C15 O17 1.214761
C16 N22 1.492864
C16 H18 1.088948
C16 H19 1.084380
O20 H21 0.962914
N22 H24 1.035763
N22 H25 1.025916
N22 H23 1.017624

Total SCF energy

Value Units
Total Energy -701.29584235 Eh
Nuclear Repulsion 830.23172681 Eh
Electronic Energy -1531.52756915 Eh
One Electron Energy -2588.66198816 Eh
Two Electron Energy 1057.13441900 Eh
Potential Energy -1399.25098211 Eh
Kinetic Energy 697.95513977 Eh
Virial Ratio 2.00478641
Dispersion correction -0.042881894 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 8.14651 -4.70735 3.43916
y -2.64298 1.50795 -1.13502
z 3.72773 -2.90111 0.82662
μ [Debye] 9.44215

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.29584235 Eh
Final Single Point Energy -701.34204202
Nuclear Repulsion 830.23172681 Eh
Zero point vibrational energy 0.20945169 Eh
Dispersion correction -0.042881894 Eh
Total enthalpy -701.11728989 Eh
Final Gibbs free energy -701.16830294 Eh

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