GENERAL INFO

Title: /bases/aug_cc_pvtz/SH opt_SH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101838
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: HS
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 -1

Bond distances

Atom1 Atom2 Distance
S1 H2 1.349478

Total SCF energy

Value Units
Total Energy -398.86628620 Eh
Nuclear Repulsion 6.46323308 Eh
Electronic Energy -405.32951927 Eh
One Electron Energy -568.29592086 Eh
Two Electron Energy 162.96640158 Eh
Potential Energy -796.58663334 Eh
Kinetic Energy 397.72034714 Eh
Virial Ratio 2.00288127

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 1.22865 -1.10183 0.12682
y 0.00000 -0.00000 -0.00000
z 0.00000 -0.00000 -0.00000
μ [Debye] 0.32234

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -398.8662862 Eh
Dispersion correction -0.00064698 Eh
Final Single Point Energy -398.86770214 Eh
Nuclear Repulsion 6.46323308 Eh
Zero point vibrational energy 0.00597376 Eh
Total enthalpy -398.85842368 Eh
Electronic entropy 0 Eh
Vibrational entropy 4.0E-8 Eh
Rotational entropy 0.00320295 Eh
Translational entropy 0.01730399 Eh
Final entropy 0.02050698 Eh
Final Gibbs free energy -398.87893066 Eh

Report data Creative Commons License
This HTML file Creative Commons License