GENERAL INFO

Title: 2_MERCAPTOBENZOTHIAZOLE_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286202
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C7H6NS2
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 1.401402
C1 N12 1.400714
C1 C6 1.380200
C2 S13 1.755517
C2 C3 1.380144
C3 C4 1.388682
C3 H8 1.081348
C4 C5 1.389646
C4 H9 1.081218
C5 C6 1.389354
C5 H10 1.081799
C6 H11 1.080970
C7 S13 1.888982
C7 S14 1.721678
C7 N12 1.248869
S13 H15 1.349597
S14 H16 1.341614

Total SCF energy

Value Units
Total Energy -1121.22738025 Eh
Nuclear Repulsion 641.42195382 Eh
Electronic Energy -1762.64933407 Eh
One Electron Energy -2797.19988132 Eh
Two Electron Energy 1034.55054725 Eh
Potential Energy -2239.34977676 Eh
Kinetic Energy 1118.12239651 Eh
Virial Ratio 2.00277696
Dispersion correction -0.005111421 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -7.58516 7.64272 0.05756
y -1.09432 1.87747 0.78316
z 1.29618 -0.87538 0.42080
μ [Debye] 2.26451

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1121.22738025 Eh
Final Single Point Energy -1121.23545424
Nuclear Repulsion 641.42195382 Eh
Zero point vibrational energy 0.11229001 Eh
Dispersion correction -0.005111421 Eh
Total enthalpy -1121.11370778 Eh
Final Gibbs free energy -1121.15683055 Eh

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