GENERAL INFO

Title: /opt/ion_cys const_ion_cys
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101886
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: C3H6NO2S
Calculation type: Geometry optimization Restricted
Method: DFT ( B3LYP/G )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
C1 N6 1.512951
C1 C3 1.563690
C1 H2 1.089715
C1 C9 1.540837
C3 O5 1.238570
C3 O4 1.266053
N6 H8 1.000000
N6 H13 1.000000
N6 H7 0.999999
C9 H11 1.094999
C9 S12 1.847700
C9 H10 1.090200

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -721.37170411 Eh
Nuclear Repulsion 359.60239926 Eh
Electronic Energy -1080.97410337 Eh
One Electron Energy -1715.60695890 Eh
Two Electron Energy 634.63285553 Eh
Potential Energy -1440.88122277 Eh
Kinetic Energy 719.50951866 Eh
Virial Ratio 2.00258813

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -0.45798 -0.09114 -0.54912
y -2.69464 0.88105 -1.81359
z -0.74403 1.28015 0.53612
μ [Debye] 5.00552

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -721.37170411 Eh
Dispersion correction -0.02182554 Eh
Final Single Point Energy -721.52449435 Eh
Nuclear Repulsion 359.60239926 Eh
Zero point vibrational energy 0.10003098 Eh
Total enthalpy -721.41651367 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00748148 Eh
Rotational entropy 0.0124615 Eh
Translational entropy 0.01913118 Eh
Final entropy 0.03907417 Eh
Final Gibbs free energy -721.45558784 Eh

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