GENERAL INFO

Title: /GGG GGG-H_tc_001_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304391
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 1.442709
N1 C8 1.340513
N1 H2 1.013549
C3 C4 1.528780
C3 H6 1.095602
C3 H5 1.095590
C4 O20 1.338768
C4 O7 1.194470
C8 C9 1.532597
C8 O10 1.220713
C9 N11 1.448479
C9 H13 1.092469
C9 H12 1.092459
N11 C15 1.316569
N11 H14 1.019317
C15 C16 1.542212
C15 O17 1.231784
C16 N22 1.493687
C16 H18 1.088136
C16 H19 1.088132
O20 H21 0.962407
N22 H24 1.065861
N22 H25 1.017399
N22 H23 1.017393

Total SCF energy

Value Units
Total Energy -701.28668495 Eh
Nuclear Repulsion 795.05711930 Eh
Electronic Energy -1496.34380425 Eh
One Electron Energy -2519.12442029 Eh
Two Electron Energy 1022.78061604 Eh
Potential Energy -1399.20755502 Eh
Kinetic Energy 697.92087007 Eh
Virial Ratio 2.00482263
Dispersion correction -0.040548528 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 15.20561 -8.00875 7.19686
y -4.58186 2.44101 -2.14085
z -0.03625 0.02070 -0.01554
μ [Debye] 19.08521

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.28668495 Eh
Final Single Point Energy -701.33109799
Nuclear Repulsion 795.0571193 Eh
Zero point vibrational energy 0.2072921 Eh
Dispersion correction -0.040548528 Eh
Total enthalpy -701.1082528 Eh
Final Gibbs free energy -701.16001302 Eh

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