GENERAL INFO

Title: S_4_R_1_4_R_1_4_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487711
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H6S
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 2

Bond distances

Atom1 Atom2 Distance
S1 H8 1.353789
S1 C2 1.638332
C2 C3 1.474416
C2 C7 1.462301
C3 H9 1.085980
C3 C4 1.352379
C4 H10 1.083108
C4 C5 1.423931
C5 H11 1.087151
C5 C6 1.435002
C6 H12 1.083312
C6 C7 1.350196
C7 H13 1.084386

Total SCF energy

Value Units
Total Energy -628.64295887 Eh
Nuclear Repulsion 321.47271802 Eh
Electronic Energy -950.11567689 Eh
One Electron Energy -1473.95742533 Eh
Two Electron Energy 523.84174844 Eh
Potential Energy -1255.11294184 Eh
Kinetic Energy 626.46998297 Eh
Virial Ratio 2.00346860

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -4.00063 3.83833 -0.16230
y 1.86057 -1.32736 0.53321
z 0.56276 -0.50348 0.05928
μ [Debye] 1.42470

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -628.64295887 Eh
Dispersion correction -0.00747633 Eh
Final Single Point Energy -628.63390236 Eh
Nuclear Repulsion 321.47271802 Eh
Zero point vibrational energy 0.10164926 Eh
Total enthalpy -628.52508141 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0054112 Eh
Rotational entropy 0.01318999 Eh
Translational entropy 0.01900847 Eh
Final entropy 0.03760965 Eh
Final Gibbs free energy -628.56269107 Eh

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