GENERAL INFO

Title: /GGG GGG-H_tc_003_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304389
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 1.453597
N1 C8 1.360656
N1 H2 1.008488
C3 C4 1.531283
C3 H6 1.090908
C3 H5 1.090382
C4 O20 1.344593
C4 O7 1.193591
C8 C9 1.538217
C8 O10 1.214043
C9 N11 1.449531
C9 H12 1.089842
C9 H13 1.089726
N11 C15 1.333733
N11 H14 1.007412
C15 C16 1.537959
C15 O17 1.223886
C16 N22 1.493703
C16 H19 1.088483
C16 H18 1.088310
O20 H21 0.964521
N22 H24 1.061249
N22 H25 1.017807
N22 H23 1.017560

Total SCF energy

Value Units
Total Energy -701.28175607 Eh
Nuclear Repulsion 847.31446885 Eh
Electronic Energy -1548.59622492 Eh
One Electron Energy -2623.38369749 Eh
Two Electron Energy 1074.78747257 Eh
Potential Energy -1399.21380600 Eh
Kinetic Energy 697.93204993 Eh
Virial Ratio 2.00479947
Dispersion correction -0.043304210 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 4.66104 -1.39247 3.26857
y -9.34826 4.55817 -4.79009
z -0.56586 0.40986 -0.15600
μ [Debye] 14.74524

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.28175607 Eh
Final Single Point Energy -701.32876334
Nuclear Repulsion 847.31446885 Eh
Zero point vibrational energy 0.20820505 Eh
Dispersion correction -0.043304210 Eh
Total enthalpy -701.10483951 Eh
Final Gibbs free energy -701.1560057 Eh

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