GENERAL INFO

Title: /GGG GGG-H_ct_014_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304405
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 1.454849
N1 C8 1.330220
N1 H2 1.007445
C3 C4 1.515969
C3 H5 1.091672
C3 H6 1.090970
C4 O20 1.349611
C4 O7 1.193568
C8 C9 1.534467
C8 O10 1.233542
C9 N11 1.448767
C9 H12 1.092662
C9 H13 1.089046
N11 C15 1.352279
N11 H14 1.010310
C15 C16 1.531515
C15 O17 1.214531
C16 N22 1.492851
C16 H19 1.089014
C16 H18 1.084369
O20 H21 0.967192
N22 H23 1.035267
N22 H24 1.025908
N22 H25 1.017703

Total SCF energy

Value Units
Total Energy -701.29579766 Eh
Nuclear Repulsion 814.15014498 Eh
Electronic Energy -1515.44594264 Eh
One Electron Energy -2557.31174883 Eh
Two Electron Energy 1041.86580619 Eh
Potential Energy -1399.23813016 Eh
Kinetic Energy 697.94233250 Eh
Virial Ratio 2.00480479
Dispersion correction -0.042695339 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 5.95391 -4.04482 1.90909
y -1.00544 0.49594 -0.50950
z 5.77784 -3.66390 2.11394
μ [Debye] 7.35496

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.29579766 Eh
Final Single Point Energy -701.34624008
Nuclear Repulsion 814.15014498 Eh
Zero point vibrational energy 0.20950853 Eh
Dispersion correction -0.042695339 Eh
Total enthalpy -701.11695663 Eh
Final Gibbs free energy -701.16857037 Eh

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