GENERAL INFO

Title: S_1_P_1_1_O_P_1_1_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487408
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H2OS
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 H3 1.378767
S1 H4 1.379054
S1 O2 1.488642

Total SCF energy

Value Units
Total Energy -473.92666739 Eh
Nuclear Repulsion 61.66528634 Eh
Electronic Energy -535.59195373 Eh
One Electron Energy -776.40601004 Eh
Two Electron Energy 240.81405631 Eh
Potential Energy -946.89322378 Eh
Kinetic Energy 472.96655639 Eh
Virial Ratio 2.00202998

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.17680 -0.42272 0.75408
y 1.84802 -0.65754 1.19048
z -0.80338 0.94997 0.14659
μ [Debye] 3.60126

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -473.92666739 Eh
Dispersion correction -0.0008449 Eh
Final Single Point Energy -473.92063754 Eh
Nuclear Repulsion 61.66528634 Eh
Zero point vibrational energy 0.02164971 Eh
Total enthalpy -473.8951254 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00010164 Eh
Rotational entropy 0.00917904 Eh
Translational entropy 0.01789168 Eh
Final entropy 0.02717236 Eh
Final Gibbs free energy -473.92229776 Eh

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