GENERAL INFO

Title: ETHIONAMIDE_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285996
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 1.363589
C1 N6 1.348555
C1 H7 1.080337
C2 C3 1.399235
C2 H8 1.080118
C3 C17 1.494564
C3 C4 1.390281
C4 C5 1.382798
C4 H9 1.081716
C5 C10 1.495277
C5 N6 1.344294
N6 H22 1.011123
C10 C13 1.533046
C10 H12 1.092344
C10 H11 1.089367
C13 H16 1.090614
C13 H14 1.089727
C13 H15 1.088072
C17 S18 1.629127
C17 N19 1.337493
N19 H21 1.006641
N19 H20 1.004518

Total SCF energy

Value Units
Total Energy -818.99318112 Eh
Nuclear Repulsion 661.92791505 Eh
Electronic Energy -1480.92109617 Eh
One Electron Energy -2417.48012720 Eh
Two Electron Energy 936.55903103 Eh
Potential Energy -1635.04762840 Eh
Kinetic Energy 816.05444728 Eh
Virial Ratio 2.00360115
Dispersion correction -0.007721754 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 16.39950 -13.60310 2.79640
y -4.06661 4.27253 0.20592
z 2.31582 -1.47408 0.84174
μ [Debye] 7.44135

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -818.99318112 Eh
Final Single Point Energy -819.00258202
Nuclear Repulsion 661.92791505 Eh
Zero point vibrational energy 0.18535608 Eh
Dispersion correction -0.007721754 Eh
Total enthalpy -818.80542551 Eh
Final Gibbs free energy -818.85375176 Eh

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