GENERAL INFO

Title: /GGG GGG-H_ct_027_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304393
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 1.451368
N1 C8 1.328070
N1 H2 1.006133
C3 C4 1.523536
C3 H5 1.089226
C3 H6 1.088953
C4 O20 1.351694
C4 O7 1.193732
C8 C9 1.525307
C8 O10 1.239920
C9 N11 1.454475
C9 H13 1.092300
C9 H12 1.089197
N11 C15 1.369061
N11 H14 1.009036
C15 C16 1.532888
C15 O17 1.207362
C16 N22 1.495593
C16 H19 1.090356
C16 H18 1.087040
O20 H21 0.967529
N22 H25 1.079390
N22 H23 1.019115
N22 H24 1.017880

Total SCF energy

Value Units
Total Energy -701.28399954 Eh
Nuclear Repulsion 873.41048073 Eh
Electronic Energy -1574.69448026 Eh
One Electron Energy -2674.53882260 Eh
Two Electron Energy 1099.84434233 Eh
Potential Energy -1399.21838513 Eh
Kinetic Energy 697.93438559 Eh
Virial Ratio 2.00479933
Dispersion correction -0.044074600 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.32683 0.64275 -0.68408
y -2.89527 1.86360 -1.03167
z 7.00665 -4.19634 2.81031
μ [Debye] 7.80549

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.28399954 Eh
Final Single Point Energy -701.33141109
Nuclear Repulsion 873.41048073 Eh
Zero point vibrational energy 0.20854023 Eh
Dispersion correction -0.044074600 Eh
Total enthalpy -701.10775344 Eh
Final Gibbs free energy -701.15857743 Eh

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