GENERAL INFO

Title: /GGG GGG-H_cc_009_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304445
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 1.435210
N1 C8 1.360929
N1 H2 1.008887
C3 C4 1.522202
C3 H5 1.091990
C3 H6 1.089851
C4 O20 1.323509
C4 O7 1.211906
C8 C9 1.534640
C8 O10 1.214368
C9 N11 1.459538
C9 H13 1.090823
C9 H12 1.089720
N11 C15 1.343654
N11 H14 1.009223
C15 C16 1.532344
C15 O17 1.220064
C16 N22 1.491530
C16 H19 1.090657
C16 H18 1.085075
O20 H21 0.967483
N22 H25 1.030671
N22 H24 1.028397
N22 H23 1.017301

Total SCF energy

Value Units
Total Energy -701.29509608 Eh
Nuclear Repulsion 898.71845391 Eh
Electronic Energy -1600.01354998 Eh
One Electron Energy -2725.12104811 Eh
Two Electron Energy 1125.10749813 Eh
Potential Energy -1399.25423345 Eh
Kinetic Energy 697.95913737 Eh
Virial Ratio 2.00477959
Dispersion correction -0.046872065 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 1.74372 -0.02663 1.71709
y -0.84770 1.16513 0.31744
z 2.08930 -2.00160 0.08770
μ [Debye] 4.44405

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.29509608 Eh
Final Single Point Energy -701.34491466
Nuclear Repulsion 898.71845391 Eh
Zero point vibrational energy 0.2095853 Eh
Dispersion correction -0.046872065 Eh
Total enthalpy -701.11976128 Eh
Final Gibbs free energy -701.17023555 Eh

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