GENERAL INFO

Title: /GGG GGG-H_cc_016_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304439
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 1.454844
N1 C8 1.364158
N1 H2 1.008954
C3 C4 1.529314
C3 H6 1.091339
C3 H5 1.090810
C4 O20 1.342363
C4 O7 1.197264
C8 C9 1.531027
C8 O10 1.210290
C9 N11 1.446684
C9 H13 1.093294
C9 H12 1.092694
N11 C15 1.324255
N11 H14 1.016378
C15 C16 1.543916
C15 O17 1.228123
C16 N22 1.492491
C16 H18 1.088596
C16 H19 1.088457
O20 H21 0.964716
N22 H24 1.068028
N22 H23 1.017412
N22 H25 1.017323

Total SCF energy

Value Units
Total Energy -701.28021367 Eh
Nuclear Repulsion 837.04483008 Eh
Electronic Energy -1538.32504375 Eh
One Electron Energy -2602.06229950 Eh
Two Electron Energy 1063.73725575 Eh
Potential Energy -1399.20220881 Eh
Kinetic Energy 697.92199514 Eh
Virial Ratio 2.00481174
Dispersion correction -0.043312071 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 6.32862 -3.17401 3.15462
y -2.36581 1.82936 -0.53645
z 2.08788 -1.48253 0.60535
μ [Debye] 8.27777

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.28021367 Eh
Final Single Point Energy -701.32716761
Nuclear Repulsion 837.04483008 Eh
Zero point vibrational energy 0.20792457 Eh
Dispersion correction -0.043312071 Eh
Total enthalpy -701.10389359 Eh
Final Gibbs free energy -701.15519526 Eh

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