GENERAL INFO

Title: S_33_P_1_33_O_P_1_33_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487588
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8OS
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
O1 S2 1.491457
S2 C10 1.793231
S2 C3 1.793558
C3 C4 1.392512
C3 C8 1.379386
C4 C5 1.387488
C4 C9 1.462138
C5 H15 1.082580
C5 C6 1.387616
C6 H16 1.081795
C6 C7 1.390187
C7 C8 1.388967
C7 H17 1.081561
C8 H18 1.082289
C9 C14 1.387424
C9 C10 1.392308
C10 C11 1.379334
C11 C12 1.388765
C11 H19 1.082332
C12 C13 1.390150
C12 H20 1.081517
C13 C14 1.387542
C13 H21 1.081786
C14 H22 1.082525

Total SCF energy

Value Units
Total Energy -933.84565757 Eh
Nuclear Repulsion 925.60253651 Eh
Electronic Energy -1859.44819407 Eh
One Electron Energy -3113.33592565 Eh
Two Electron Energy 1253.88773158 Eh
Potential Energy -1863.13973963 Eh
Kinetic Energy 929.29408206 Eh
Virial Ratio 2.00489788

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.26746 0.15691 -0.11055
y 7.48417 -5.92986 1.55430
z 0.40200 0.36672 0.76872
μ [Debye] 4.41646

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -933.84565757 Eh
Dispersion correction -0.01675688 Eh
Final Single Point Energy -933.83436158 Eh
Nuclear Repulsion 925.60253651 Eh
Zero point vibrational energy 0.17034819 Eh
Total enthalpy -933.65300281 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01193131 Eh
Rotational entropy 0.01498586 Eh
Translational entropy 0.01985473 Eh
Final entropy 0.0467719 Eh
Final Gibbs free energy -933.69977471 Eh

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