GENERAL INFO

Title: S_36_R_1_36_R_1_36_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487627
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H4P2S
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
P1 S2 1.928486
P1 H4 1.407932
P1 H5 1.407680
S2 P3 2.218811
P3 H7 1.415352
P3 H6 1.416352

Total SCF energy

Value Units
Total Energy -1081.17975889 Eh
Nuclear Repulsion 200.39229733 Eh
Electronic Energy -1281.57205622 Eh
One Electron Energy -1871.42455066 Eh
Two Electron Energy 589.85249445 Eh
Potential Energy -2161.04175914 Eh
Kinetic Energy 1079.86200025 Eh
Virial Ratio 2.00122030

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.48523 0.73183 1.21706
y 0.98781 -0.02423 0.96358
z 1.95968 -1.14797 0.81171
μ [Debye] 4.45256

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1081.17975889 Eh
Dispersion correction -0.00321007 Eh
Final Single Point Energy -1081.17719445 Eh
Nuclear Repulsion 200.39229733 Eh
Zero point vibrational energy 0.03741649 Eh
Total enthalpy -1081.1331028 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00494539 Eh
Rotational entropy 0.01227695 Eh
Translational entropy 0.01884321 Eh
Final entropy 0.03606555 Eh
Final Gibbs free energy -1081.16916834 Eh

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