GENERAL INFO

Title: /GGG GGG-H_tt_018_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304339
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 1.443907
N1 C8 1.336680
N1 H2 1.005804
C3 C4 1.522679
C3 H6 1.092193
C3 H5 1.088768
C4 O20 1.329970
C4 O7 1.207234
C8 C9 1.534934
C8 O10 1.232303
C9 N11 1.455359
C9 H13 1.089765
C9 H12 1.088101
N11 C15 1.363547
N11 H14 1.006839
C15 C16 1.528457
C15 O17 1.209963
C16 N22 1.503490
C16 H19 1.088549
C16 H18 1.087086
O20 H21 0.967018
N22 H24 1.041851
N22 H23 1.028951
N22 H25 1.017578

Total SCF energy

Value Units
Total Energy -701.30198954 Eh
Nuclear Repulsion 898.74302924 Eh
Electronic Energy -1600.04501878 Eh
One Electron Energy -2725.85801493 Eh
Two Electron Energy 1125.81299616 Eh
Potential Energy -1399.28246695 Eh
Kinetic Energy 697.98047741 Eh
Virial Ratio 2.00475875
Dispersion correction -0.045930976 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.33824 1.51862 0.18038
y -4.13911 2.46164 -1.67746
z -1.02588 1.13197 0.10609
μ [Debye] 4.29682

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.30198954 Eh
Final Single Point Energy -701.3522386
Nuclear Repulsion 898.74302924 Eh
Zero point vibrational energy 0.20982607 Eh
Dispersion correction -0.045930976 Eh
Total enthalpy -701.12672781 Eh
Final Gibbs free energy -701.1766112 Eh

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