GENERAL INFO

Title: S_3_P_1_3_O_P_1_3_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487672
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H6OS
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
C1 S2 1.815935
C1 H6 1.088901
C1 H5 1.088465
C1 H7 1.089492
S2 C3 1.816142
S2 O4 1.492352
C3 H9 1.089217
C3 H8 1.089653
C3 H10 1.088359

Total SCF energy

Value Units
Total Energy -552.41607310 Eh
Nuclear Repulsion 183.61514708 Eh
Electronic Energy -736.03122019 Eh
One Electron Energy -1123.86149325 Eh
Two Electron Energy 387.83027307 Eh
Potential Energy -1103.15418068 Eh
Kinetic Energy 550.73810757 Eh
Virial Ratio 2.00304676

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.30073 -0.15410 0.14662
y 1.02697 -0.12855 0.89842
z 6.22157 -4.91820 1.30337
μ [Debye] 4.04091

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -552.4160731 Eh
Dispersion correction -0.00393136 Eh
Final Single Point Energy -552.40682246 Eh
Nuclear Repulsion 183.61514708 Eh
Zero point vibrational energy 0.08208483 Eh
Total enthalpy -552.31831118 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00423287 Eh
Rotational entropy 0.01183364 Eh
Translational entropy 0.01852169 Eh
Final entropy 0.0345882 Eh
Final Gibbs free energy -552.35289938 Eh

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