GENERAL INFO

Title: S_34_R_1_34_R_1_34_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487603
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 2

Bond distances

Atom1 Atom2 Distance
C1 S14 1.677364
C1 C2 1.408476
C1 C6 1.437593
C2 H15 1.083321
C2 C3 1.366752
C3 C4 1.422533
C3 H16 1.081961
C4 C5 1.373190
C4 H17 1.082487
C5 H18 1.082750
C5 C6 1.390389
C6 O7 1.318386
O7 C8 1.318454
C8 C9 1.390430
C8 C13 1.437573
C9 C10 1.373179
C9 H19 1.082762
C10 H20 1.082510
C10 C11 1.422615
C11 H21 1.081993
C11 C12 1.366764
C12 H22 1.083322
C12 C13 1.408551
C13 S14 1.677383

Total SCF energy

Value Units
Total Energy -933.17588675 Eh
Nuclear Repulsion 920.40847714 Eh
Electronic Energy -1853.58436389 Eh
One Electron Energy -3067.01055742 Eh
Two Electron Energy 1213.42619353 Eh
Potential Energy -1861.95095963 Eh
Kinetic Energy 928.77507288 Eh
Virial Ratio 2.00473830

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.14761 0.14941 0.00179
y 1.58554 -1.59931 -0.01378
z 1.84931 -1.87100 -0.02169
μ [Debye] 0.06548

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -933.17588675 Eh
Dispersion correction -0.0161487 Eh
Final Single Point Energy -933.16019094 Eh
Nuclear Repulsion 920.40847714 Eh
Zero point vibrational energy 0.1707292 Eh
Total enthalpy -932.97865535 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01132574 Eh
Rotational entropy 0.01494056 Eh
Translational entropy 0.01985473 Eh
Final entropy 0.04612104 Eh
Final Gibbs free energy -933.02477639 Eh

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