GENERAL INFO

Title: ETHIONAMIDE_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285998
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 1.361749
C1 N6 1.350807
C1 H7 1.080202
C2 C3 1.401396
C2 H8 1.080132
C3 C17 1.494586
C3 C4 1.386997
C4 C5 1.385886
C4 H9 1.082031
C5 C10 1.500220
C5 N6 1.339881
N6 H22 1.011594
C10 C13 1.521710
C10 H12 1.092942
C10 H11 1.092383
C13 H16 1.092378
C13 H14 1.092242
C13 H15 1.087590
C17 S18 1.629366
C17 N19 1.337333
N19 H21 1.006623
N19 H20 1.004525

Total SCF energy

Value Units
Total Energy -818.99393204 Eh
Nuclear Repulsion 660.82690904 Eh
Electronic Energy -1479.82084108 Eh
One Electron Energy -2415.28471799 Eh
Two Electron Energy 935.46387692 Eh
Potential Energy -1635.04370662 Eh
Kinetic Energy 816.04977458 Eh
Virial Ratio 2.00360782
Dispersion correction -0.007529514 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 16.78466 -14.04963 2.73504
y -3.40087 3.21466 -0.18621
z 1.91389 -0.72691 1.18698
μ [Debye] 7.59314

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -818.99393204 Eh
Final Single Point Energy -819.00314723
Nuclear Repulsion 660.82690904 Eh
Zero point vibrational energy 0.18521049 Eh
Dispersion correction -0.007529514 Eh
Total enthalpy -818.80620363 Eh
Final Gibbs free energy -818.85429707 Eh

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