GENERAL INFO

Title: /bases/aug_cc_pvtz_s_dispersao/SH2 opt_se-met_2SH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101855
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 2.528862
Se1 C6 1.964096
Se1 S12 2.528867
Se1 C2 1.964097
C2 H3 1.083875
C2 H4 1.085619
C2 H5 1.083868
C6 H7 1.083875
C6 H8 1.085619
C6 H9 1.083868
S10 H11 1.344026
S12 H13 1.344025

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 -0.00008 0.00009 0.00001
y 0.00003 -0.00002 0.00000
z 6.33917 -5.92996 0.40920
μ [Debye] 1.04012

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3279.12665449 Eh
Final Single Point Energy -3279.12685667 Eh
Nuclear Repulsion 563.17327201 Eh
Zero point vibrational energy 0.09182817 Eh
Total enthalpy -3279.02566118 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01067154 Eh
Rotational entropy 0.01259374 Eh
Translational entropy 0.01966515 Eh
Final entropy 0.04293044 Eh
Final Gibbs free energy -3279.06859162 Eh

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