GENERAL INFO

Title: /GGG GGG-H_cc_028_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304428
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C6H12N3O4
Calculation type: Geometry optimization
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 1.448700
N1 C8 1.344590
N1 H2 1.009207
C3 C4 1.519793
C3 H5 1.093927
C3 H6 1.093149
C4 O20 1.341848
C4 O7 1.195759
C8 C9 1.538528
C8 O10 1.215609
C9 N11 1.447851
C9 H13 1.093931
C9 H12 1.093920
N11 C15 1.320210
N11 H14 1.020042
C15 C16 1.544028
C15 O17 1.230645
C16 N22 1.491740
C16 H19 1.088354
C16 H18 1.088351
O20 H21 0.967175
N22 H24 1.075326
N22 H25 1.017085
N22 H23 1.017079

Total SCF energy

Value Units
Total Energy -701.28526318 Eh
Nuclear Repulsion 797.63146514 Eh
Electronic Energy -1498.91672831 Eh
One Electron Energy -2523.91767757 Eh
Two Electron Energy 1025.00094926 Eh
Potential Energy -1399.20272282 Eh
Kinetic Energy 697.91745964 Eh
Virial Ratio 2.00482550
Dispersion correction -0.040894114 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 12.52515 -7.24004 5.28512
y -3.28716 2.06721 -1.21995
z -0.11818 0.08512 -0.03306
μ [Debye] 13.78720

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.28526318 Eh
Final Single Point Energy -701.32971402
Nuclear Repulsion 797.63146514 Eh
Zero point vibrational energy 0.20706335 Eh
Dispersion correction -0.040894114 Eh
Total enthalpy -701.10750415 Eh
Final Gibbs free energy -701.15961436 Eh

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