GENERAL INFO

Title: /GGG GGG-H_tt_019_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304338
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 1.439294
N1 C8 1.367713
N1 H2 1.005587
C3 C4 1.533462
C3 H5 1.091498
C3 H6 1.091297
C4 O20 1.331648
C4 O7 1.206223
C8 C9 1.527514
C8 O10 1.211021
C9 N11 1.467137
C9 H12 1.089974
C9 H13 1.086191
N11 C15 1.333144
N11 H14 1.013851
C15 C16 1.540207
C15 O17 1.224124
C16 N22 1.493939
C16 H18 1.089351
C16 H19 1.088268
O20 H21 0.963770
N22 H23 1.061194
N22 H25 1.017673
N22 H24 1.017008

Total SCF energy

Value Units
Total Energy -701.29002218 Eh
Nuclear Repulsion 862.64161152 Eh
Electronic Energy -1563.93163370 Eh
One Electron Energy -2654.26485273 Eh
Two Electron Energy 1090.33321903 Eh
Potential Energy -1399.24154939 Eh
Kinetic Energy 697.95152722 Eh
Virial Ratio 2.00478328
Dispersion correction -0.043746302 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 3.26846 -1.36986 1.89860
y -1.97063 0.41802 -1.55261
z 3.53963 -2.11248 1.42715
μ [Debye] 7.21264

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.29002218 Eh
Final Single Point Energy -701.3372574
Nuclear Repulsion 862.64161152 Eh
Zero point vibrational energy 0.20878657 Eh
Dispersion correction -0.043746302 Eh
Total enthalpy -701.1132152 Eh
Final Gibbs free energy -701.16407238 Eh

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