GENERAL INFO

Title: /GGG GGG-H_tt_015_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304340
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 1.446279
N1 C8 1.335655
N1 H2 1.010261
C3 C4 1.512698
C3 H6 1.092265
C3 H5 1.092235
C4 O20 1.333051
C4 O7 1.203644
C8 C9 1.531811
C8 O10 1.223062
C9 N11 1.450183
C9 H12 1.091859
C9 H13 1.091837
N11 C15 1.316228
N11 H14 1.018228
C15 C16 1.542722
C15 O17 1.231950
C16 N22 1.493340
C16 H19 1.088096
C16 H18 1.088093
O20 H21 0.967015
N22 H24 1.068460
N22 H23 1.017231
N22 H25 1.017224

Total SCF energy

Value Units
Total Energy -701.30460717 Eh
Nuclear Repulsion 790.69146925 Eh
Electronic Energy -1491.99607642 Eh
One Electron Energy -2510.99161345 Eh
Two Electron Energy 1018.99553704 Eh
Potential Energy -1399.24696653 Eh
Kinetic Energy 697.94235936 Eh
Virial Ratio 2.00481737
Dispersion correction -0.039856549 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 12.30028 -6.60582 5.69446
y -6.42972 3.77704 -2.65268
z 0.06778 -0.04289 0.02489
μ [Debye] 15.96771

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.30460717 Eh
Final Single Point Energy -701.34837268
Nuclear Repulsion 790.69146925 Eh
Zero point vibrational energy 0.20759957 Eh
Dispersion correction -0.039856549 Eh
Total enthalpy -701.12536508 Eh
Final Gibbs free energy -701.17718231 Eh

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