GENERAL INFO

Title: S_4_P_1_4_O_P_1_4_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487708
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H6OS
Calculation type: Single point Minimum
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 O8 1.490900
S1 C2 1.801067
S1 H9 1.376726
C2 C7 1.382914
C2 C3 1.386448
C3 C4 1.385389
C3 H10 1.084052
C4 H11 1.081728
C4 C5 1.388607
C5 H12 1.081798
C5 C6 1.386913
C6 C7 1.388428
C6 H13 1.081996
C7 H14 1.082458

Total SCF energy

Value Units
Total Energy -704.48501336 Eh
Nuclear Repulsion 412.04940605 Eh
Electronic Energy -1116.53441941 Eh
One Electron Energy -1782.36991337 Eh
Two Electron Energy 665.83549396 Eh
Potential Energy -1406.14448687 Eh
Kinetic Energy 701.65947351 Eh
Virial Ratio 2.00402694

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.98916 4.99277 -0.99639
y -1.53848 0.45305 -1.08543
z 2.51973 -2.02373 0.49599
μ [Debye] 3.95163

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -704.48501336 Eh
Dispersion correction -0.00833611 Eh
Final Single Point Energy -704.47235012 Eh
Nuclear Repulsion 412.04940605 Eh
Zero point vibrational energy 0.10742374 Eh
Total enthalpy -704.35720527 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00650359 Eh
Rotational entropy 0.01356106 Eh
Translational entropy 0.0192005 Eh
Final entropy 0.03926515 Eh
Final Gibbs free energy -704.39647042 Eh

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