GENERAL INFO

Title: /GGG GGG-H_tt_007_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304348
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 1.439667
N1 C8 1.350597
N1 H2 1.004741
C3 C4 1.520752
C3 H6 1.092606
C3 H5 1.089144
C4 O20 1.323589
C4 O7 1.215336
C8 C9 1.529057
C8 O10 1.222587
C9 N11 1.461494
C9 H12 1.089288
C9 H13 1.087395
N11 C15 1.367591
N11 H14 1.008343
C15 C16 1.531566
C15 O17 1.204921
C16 N22 1.506740
C16 H18 1.089005
C16 H19 1.086750
O20 H21 0.967377
N22 H24 1.037689
N22 H25 1.025226
N22 H23 1.018380

Total SCF energy

Value Units
Total Energy -701.29449444 Eh
Nuclear Repulsion 887.26068266 Eh
Electronic Energy -1588.55517711 Eh
One Electron Energy -2702.43246732 Eh
Two Electron Energy 1113.87729021 Eh
Potential Energy -1399.26142964 Eh
Kinetic Energy 697.96693520 Eh
Virial Ratio 2.00476750
Dispersion correction -0.045451411 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.32290 -0.53516 -0.21226
y -2.72685 0.41821 -2.30864
z 1.63973 -1.47688 0.16285
μ [Debye] 5.90737

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.29449444 Eh
Final Single Point Energy -701.34439846
Nuclear Repulsion 887.26068266 Eh
Zero point vibrational energy 0.20965649 Eh
Dispersion correction -0.045451411 Eh
Total enthalpy -701.11906999 Eh
Final Gibbs free energy -701.16912432 Eh

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