GENERAL INFO

Title: /GGG GGG-H_ct_011_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304408
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 1.444588
N1 C8 1.336071
N1 H2 1.011446
C3 C4 1.523859
C3 H6 1.093932
C3 H5 1.093716
C4 O20 1.335772
C4 O7 1.198254
C8 C9 1.535559
C8 O10 1.223795
C9 N11 1.451220
C9 H12 1.092748
C9 H13 1.088948
N11 C15 1.334262
N11 H14 1.009535
C15 C16 1.538103
C15 O17 1.226164
C16 N22 1.494011
C16 H19 1.089194
C16 H18 1.086160
O20 H21 0.962872
N22 H24 1.060062
N22 H23 1.018049
N22 H25 1.016810

Total SCF energy

Value Units
Total Energy -701.29208230 Eh
Nuclear Repulsion 813.54354584 Eh
Electronic Energy -1514.83562814 Eh
One Electron Energy -2556.00325897 Eh
Two Electron Energy 1041.16763083 Eh
Potential Energy -1399.23010383 Eh
Kinetic Energy 697.93802153 Eh
Virial Ratio 2.00480567
Dispersion correction -0.041658719 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 9.92002 -5.31239 4.60763
y -1.08814 0.77860 -0.30954
z 5.01402 -3.07864 1.93538
μ [Debye] 12.72723

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.2920823 Eh
Final Single Point Energy -701.33706488
Nuclear Repulsion 813.54354584 Eh
Zero point vibrational energy 0.20809362 Eh
Dispersion correction -0.041658719 Eh
Total enthalpy -701.11360577 Eh
Final Gibbs free energy -701.16506423 Eh

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