GENERAL INFO

Title: S_1_P_1_1_F_P_1_1_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487405
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H2F2S
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 0

Bond distances

Atom1 Atom2 Distance
S1 F3 1.705243
S1 F2 1.705377
S1 H5 1.336409
S1 H4 1.336252

Total SCF energy

Value Units
Total Energy -598.19045673 Eh
Nuclear Repulsion 123.97705047 Eh
Electronic Energy -722.16750720 Eh
One Electron Energy -1076.56641579 Eh
Two Electron Energy 354.39890859 Eh
Potential Energy -1194.74372833 Eh
Kinetic Energy 596.55327160 Eh
Virial Ratio 2.00274441

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.32144 -0.84556 0.47587
y 0.00112 -0.00051 0.00061
z -0.06386 0.04150 -0.02237
μ [Debye] 1.21091

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -598.19045673 Eh
Dispersion correction -0.00112873 Eh
Final Single Point Energy -598.17475324 Eh
Nuclear Repulsion 123.97705047 Eh
Zero point vibrational energy 0.02565396 Eh
Total enthalpy -598.14435037 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00140101 Eh
Rotational entropy 0.01057958 Eh
Translational entropy 0.01840741 Eh
Final entropy 0.030388 Eh
Final Gibbs free energy -598.17473837 Eh

Report data Creative Commons License
This HTML file Creative Commons License