GENERAL INFO

Title: S_3_R_1_3_R_1_3_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487675
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H6S
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 1.690518
C1 H5 1.134410
C1 H6 1.134491
C1 H4 1.090678
S2 C3 1.690662
C3 H8 1.134513
C3 H7 1.133809
C3 H9 1.090680

Total SCF energy

Value Units
Total Energy -476.44183057 Eh
Nuclear Repulsion 114.58095756 Eh
Electronic Energy -591.02278812 Eh
One Electron Energy -864.61806735 Eh
Two Electron Energy 273.59527923 Eh
Potential Energy -951.79618448 Eh
Kinetic Energy 475.35435391 Eh
Virial Ratio 2.00228772

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.07875 -0.06795 0.01079
y -2.59085 2.16184 -0.42900
z -2.01493 1.67823 -0.33670
μ [Debye] 1.38645

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -476.44183057 Eh
Dispersion correction -0.00299633 Eh
Final Single Point Energy -476.43333887 Eh
Nuclear Repulsion 114.58095756 Eh
Zero point vibrational energy 0.06985347 Eh
Total enthalpy -476.35759268 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00346078 Eh
Rotational entropy 0.01103919 Eh
Translational entropy 0.01819718 Eh
Final entropy 0.03269715 Eh
Final Gibbs free energy -476.39028984 Eh

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