GENERAL INFO

Title: ETHIONAMIDE_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285997
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C8H11N2S
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 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
C1 C2 1.386821
C1 N6 1.324002
C1 H7 1.084019
C2 C3 1.389897
C2 H8 1.081803
C3 C17 1.468901
C3 C4 1.391277
C4 C5 1.393959
C4 H9 1.083242
C5 C10 1.499830
C5 N6 1.333173
C10 C13 1.529472
C10 H11 1.091189
C10 H12 1.090784
C13 H14 1.091102
C13 H16 1.089413
C13 H15 1.088642
C17 S18 1.707701
C17 N19 1.304784
S18 H22 1.338792
N19 H21 1.009515
N19 H20 1.009366

Total SCF energy

Value Units
Total Energy -818.96684034 Eh
Nuclear Repulsion 660.33108487 Eh
Electronic Energy -1479.29792521 Eh
One Electron Energy -2414.05809804 Eh
Two Electron Energy 934.76017283 Eh
Potential Energy -1634.99477789 Eh
Kinetic Energy 816.02793756 Eh
Virial Ratio 2.00360147
Dispersion correction -0.007478655 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -11.61813 14.29378 2.67565
y -3.99395 2.76471 -1.22924
z -0.99138 1.31845 0.32706
μ [Debye] 7.53038

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -818.96684034 Eh
Final Single Point Energy -818.97604363
Nuclear Repulsion 660.33108487 Eh
Zero point vibrational energy 0.1814895 Eh
Dispersion correction -0.007478655 Eh
Total enthalpy -818.78272934 Eh
Final Gibbs free energy -818.83086687 Eh

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