GENERAL INFO

Title: /GGG GGG-H_ct_000_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304419
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 1.438074
N1 C8 1.361039
N1 H2 1.005330
C3 C4 1.527910
C3 H6 1.091789
C3 H5 1.091763
C4 O20 1.324357
C4 O7 1.208973
C8 C9 1.531207
C8 O10 1.214552
C9 N11 1.457031
C9 H13 1.090023
C9 H12 1.089631
N11 C15 1.346369
N11 H14 1.008536
C15 C16 1.534656
C15 O17 1.218248
C16 N22 1.489399
C16 H19 1.090800
C16 H18 1.085797
O20 H21 0.964395
N22 H24 1.033454
N22 H23 1.033201
N22 H25 1.016613

Total SCF energy

Value Units
Total Energy -701.30181911 Eh
Nuclear Repulsion 894.79157778 Eh
Electronic Energy -1596.09339689 Eh
One Electron Energy -2717.69384718 Eh
Two Electron Energy 1121.60045029 Eh
Potential Energy -1399.26997822 Eh
Kinetic Energy 697.96815911 Eh
Virial Ratio 2.00477624
Dispersion correction -0.045790415 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.14238 0.45599 0.59837
y -0.32107 0.43674 0.11568
z 2.51501 -2.25803 0.25698
μ [Debye] 1.68118

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.30181911 Eh
Final Single Point Energy -701.35131743
Nuclear Repulsion 894.79157778 Eh
Zero point vibrational energy 0.20959034 Eh
Dispersion correction -0.045790415 Eh
Total enthalpy -701.12626054 Eh
Final Gibbs free energy -701.17628011 Eh

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