GENERAL INFO

Title: S_6_R_1_6_R_1_6_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487735
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H10S
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 S2 1.675810
C1 C9 1.433943
C1 C13 1.425599
S2 C3 1.675773
C3 C8 1.433884
C3 C4 1.425846
C4 C5 1.364573
C4 H14 1.081137
C5 C6 1.411738
C5 H15 1.081588
C6 H16 1.083449
C6 C7 1.401388
C7 C8 1.368273
C7 H17 1.081327
C8 H18 1.084440
C9 H19 1.084419
C9 C10 1.368418
C10 C11 1.401367
C10 H20 1.081369
C11 H21 1.083445
C11 C12 1.411915
C12 H22 1.081592
C12 C13 1.364649
C13 H23 1.081120

Total SCF energy

Value Units
Total Energy -859.27576023 Eh
Nuclear Repulsion 789.40177084 Eh
Electronic Energy -1648.67753107 Eh
One Electron Energy -2707.01241298 Eh
Two Electron Energy 1058.33488191 Eh
Potential Energy -1714.50681619 Eh
Kinetic Energy 855.23105596 Eh
Virial Ratio 2.00472937

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.06715 -0.06951 -0.00236
y 4.02186 -3.57615 0.44571
z -1.51440 1.33817 -0.17623
μ [Debye] 1.21826

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -859.27576023 Eh
Dispersion correction -0.01604002 Eh
Final Single Point Energy -859.26150069 Eh
Nuclear Repulsion 789.40177084 Eh
Zero point vibrational energy 0.18756049 Eh
Total enthalpy -859.0624534 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01295735 Eh
Rotational entropy 0.01494235 Eh
Translational entropy 0.01975222 Eh
Final entropy 0.04765192 Eh
Final Gibbs free energy -859.11010532 Eh

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