GENERAL INFO

Title: /bases/aug_cc_pvtz/H2S opt_H2S
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101839
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: H2S
Calculation type: Geometry optimization Minimum
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
S1 H2 1.344746
S1 H3 1.344746

Total SCF energy

Value Units
Total Energy -399.43218096 Eh
Nuclear Repulsion 12.81366233 Eh
Electronic Energy -412.24584329 Eh
One Electron Energy -576.49408292 Eh
Two Electron Energy 164.24823963 Eh
Potential Energy -797.64107630 Eh
Kinetic Energy 398.20889534 Eh
Virial Ratio 2.00307197

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00000 0.00000 0.00000
y -0.00000 0.00000 -0.00000
z -1.64184 1.25539 -0.38645
μ [Debye] 0.98228

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -399.43218096 Eh
Dispersion correction -0.0014011 Eh
Final Single Point Energy -399.43361129 Eh
Nuclear Repulsion 12.81366233 Eh
Zero point vibrational energy 0.01498878 Eh
Total enthalpy -399.41482925 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00001933 Eh
Rotational entropy 0.00560708 Eh
Translational entropy 0.01734652 Eh
Final entropy 0.02297293 Eh
Final Gibbs free energy -399.43780218 Eh

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