GENERAL INFO

Title: /GGG GGG-H_tc_009_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304383
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 1.440644
N1 C8 1.352533
N1 H2 1.008504
C3 C4 1.534240
C3 H5 1.094306
C3 H6 1.091238
C4 O20 1.340921
C4 O7 1.195925
C8 C9 1.528859
C8 O10 1.217935
C9 N11 1.450128
C9 H13 1.093208
C9 H12 1.088876
N11 C15 1.316286
N11 H14 1.017514
C15 C16 1.542381
C15 O17 1.231963
C16 N22 1.493275
C16 H19 1.088106
C16 H18 1.088091
O20 H21 0.962738
N22 H23 1.068475
N22 H24 1.017300
N22 H25 1.017083

Total SCF energy

Value Units
Total Energy -701.28903317 Eh
Nuclear Repulsion 822.27686690 Eh
Electronic Energy -1523.56590006 Eh
One Electron Energy -2573.87651773 Eh
Two Electron Energy 1050.31061766 Eh
Potential Energy -1399.22041338 Eh
Kinetic Energy 697.93138021 Eh
Virial Ratio 2.00481086
Dispersion correction -0.041682985 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 7.98213 -4.06152 3.92061
y -3.68496 1.89565 -1.78930
z -4.73081 2.85074 -1.88007
μ [Debye] 11.95117

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.28903317 Eh
Final Single Point Energy -701.33442062
Nuclear Repulsion 822.2768669 Eh
Zero point vibrational energy 0.20776231 Eh
Dispersion correction -0.041682985 Eh
Total enthalpy -701.11139916 Eh
Final Gibbs free energy -701.16284382 Eh

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