GENERAL INFO

Title: S_1_R_1_1_R_1_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487411
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H2S
Calculation type: Single point Minimum
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
S1 H3 1.406163
S1 H2 1.406164

Total SCF energy

Value Units
Total Energy -397.74948667 Eh
Nuclear Repulsion 12.29616311 Eh
Electronic Energy -410.04564978 Eh
One Electron Energy -561.20420347 Eh
Two Electron Energy 151.15855369 Eh
Potential Energy -795.12874680 Eh
Kinetic Energy 397.37926014 Eh
Virial Ratio 2.00093167

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.00094 -0.00033 0.00061
y -1.66672 0.58313 -1.08358
z 0.00000 -0.00000 -0.00000
μ [Debye] 2.75425

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -397.74948667 Eh
Dispersion correction -0.00041652 Eh
Final Single Point Energy -397.74698903 Eh
Nuclear Repulsion 12.29616311 Eh
Zero point vibrational energy 0.01295534 Eh
Total enthalpy -397.73023808 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00002215 Eh
Rotational entropy 0.00611341 Eh
Translational entropy 0.01734652 Eh
Final entropy 0.02348208 Eh
Final Gibbs free energy -397.75372016 Eh

Report data Creative Commons License
This HTML file Creative Commons License