GENERAL INFO

Title: /GGG GGG-H_tc_025_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304367
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 1.453183
N1 C8 1.356752
N1 H2 1.008541
C3 C4 1.531483
C3 H5 1.090856
C3 H6 1.090207
C4 O20 1.345483
C4 O7 1.193333
C8 C9 1.528560
C8 O10 1.216665
C9 N11 1.449588
C9 H12 1.092544
C9 H13 1.092123
N11 C15 1.319636
N11 H14 1.015926
C15 C16 1.542201
C15 O17 1.229549
C16 N22 1.493661
C16 H19 1.088205
C16 H18 1.088153
O20 H21 0.964250
N22 H24 1.065829
N22 H23 1.017520
N22 H25 1.017434

Total SCF energy

Value Units
Total Energy -701.28498460 Eh
Nuclear Repulsion 825.30266360 Eh
Electronic Energy -1526.58764821 Eh
One Electron Energy -2579.21382083 Eh
Two Electron Energy 1052.62617262 Eh
Potential Energy -1399.20959425 Eh
Kinetic Energy 697.92460964 Eh
Virial Ratio 2.00481481
Dispersion correction -0.042092627 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 7.44098 -3.63524 3.80573
y -7.41094 3.27921 -4.13173
z 2.97360 -1.87723 1.09638
μ [Debye] 14.54763

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.2849846 Eh
Final Single Point Energy -701.33087558
Nuclear Repulsion 825.3026636 Eh
Zero point vibrational energy 0.20777431 Eh
Dispersion correction -0.042092627 Eh
Total enthalpy -701.10753207 Eh
Final Gibbs free energy -701.15897344 Eh

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