GENERAL INFO

Title: /bases/cc_pvtz_d3bj/SH2 opt_se-met_2SH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101847
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: C2H8SeS2
Calculation type: Geometry optimization
Method: DFT ( B3LYP/G )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Se1 S10 2.516907
Se1 C6 1.960016
Se1 S12 2.516912
Se1 C2 1.960015
C2 H3 1.083744
C2 H4 1.085247
C2 H5 1.083735
C6 H7 1.083744
C6 H8 1.085247
C6 H9 1.083736
S10 H11 1.343964
S12 H13 1.343964

Total SCF energy

Value Units
Total Energy -3279.12296285 Eh
Nuclear Repulsion 568.14399024 Eh
Electronic Energy -3847.26695309 Eh
One Electron Energy -5682.87704477 Eh
Two Electron Energy 1835.61009167 Eh
Potential Energy -6551.69619643 Eh
Kinetic Energy 3272.57323358 Eh
Virial Ratio 2.00200140

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00004 -0.00003 0.00001
y -0.00003 0.00003 -0.00000
z 6.42235 -6.09714 0.32521
μ [Debye] 0.82663

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3279.12296285 Eh
Dispersion correction -0.02627292 Eh
Final Single Point Energy -3279.14922248 Eh
Nuclear Repulsion 568.14399024 Eh
Zero point vibrational energy 0.09256497 Eh
Total enthalpy -3279.04580918 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01439247 Eh
Rotational entropy 0.01257985 Eh
Translational entropy 0.01966515 Eh
Final entropy 0.04663748 Eh
Final Gibbs free energy -3279.09244666 Eh

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