GENERAL INFO

Title: /GGG GGG-H_cc_014_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304440
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 1.434714
N1 C8 1.366818
N1 H2 1.009766
C3 C4 1.530563
C3 H6 1.093245
C3 H5 1.091620
C4 O20 1.326444
C4 O7 1.207280
C8 C9 1.534826
C8 O10 1.212778
C9 N11 1.458345
C9 H12 1.090967
C9 H13 1.089912
N11 C15 1.346529
N11 H14 1.008965
C15 C16 1.531898
C15 O17 1.218519
C16 N22 1.491675
C16 H18 1.090693
C16 H19 1.084975
O20 H21 0.964323
N22 H25 1.030341
N22 H23 1.030104
N22 H24 1.017183

Total SCF energy

Value Units
Total Energy -701.28788392 Eh
Nuclear Repulsion 899.83143535 Eh
Electronic Energy -1601.11931927 Eh
One Electron Energy -2727.36388953 Eh
Two Electron Energy 1126.24457026 Eh
Potential Energy -1399.23934393 Eh
Kinetic Energy 697.95146002 Eh
Virial Ratio 2.00478031
Dispersion correction -0.046774306 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.39049 0.36827 0.75876
y -0.40322 0.88308 0.47986
z -1.98067 2.00920 0.02853
μ [Debye] 2.28309

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.28788392 Eh
Final Single Point Energy -701.33778892
Nuclear Repulsion 899.83143535 Eh
Zero point vibrational energy 0.20952433 Eh
Dispersion correction -0.046774306 Eh
Total enthalpy -701.11279967 Eh
Final Gibbs free energy -701.16315185 Eh

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