GENERAL INFO

Title: /bases/aug_cc_pvtz/SH2 opt_se-met_2SH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101832
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 2.517552
Se1 C6 1.960048
Se1 S12 2.517557
Se1 C2 1.960049
C2 H3 1.083623
C2 H4 1.085264
C2 H5 1.083613
C6 H7 1.083623
C6 H8 1.085264
C6 H9 1.083615
S10 H11 1.343800
S12 H13 1.343801

Total SCF energy

Value Units
Total Energy -3279.12665449 Eh
Nuclear Repulsion 563.17327201 Eh
Electronic Energy -3842.29992650 Eh
One Electron Energy -5672.69468667 Eh
Two Electron Energy 1830.39476017 Eh
Potential Energy -6551.45767914 Eh
Kinetic Energy 3272.33102465 Eh
Virial Ratio 2.00207669

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.00001 -0.00004 -0.00005
y -0.00009 0.00008 -0.00001
z 6.40931 -6.02096 0.38835
μ [Debye] 0.98712

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3279.12665449 Eh
Dispersion correction -0.02625766 Eh
Final Single Point Energy -3279.15304171 Eh
Nuclear Repulsion 563.17327201 Eh
Zero point vibrational energy 0.09201976 Eh
Total enthalpy -3279.05171514 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01053572 Eh
Rotational entropy 0.01258103 Eh
Translational entropy 0.01966515 Eh
Final entropy 0.0427819 Eh
Final Gibbs free energy -3279.09449704 Eh

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