GENERAL INFO

Title: S_2_P_1_2_O_P_1_2_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487540
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH4OS
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 C2 1.818159
S1 O3 1.490247
S1 H4 1.378493
C2 H7 1.087846
C2 H5 1.089526
C2 H6 1.087835

Total SCF energy

Value Units
Total Energy -513.17167063 Eh
Nuclear Repulsion 117.04135877 Eh
Electronic Energy -630.21302940 Eh
One Electron Energy -938.90545097 Eh
Two Electron Energy 308.69242157 Eh
Potential Energy -1025.02419184 Eh
Kinetic Energy 511.85252121 Eh
Virial Ratio 2.00257721

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.49746 3.54223 -0.95523
y -1.71883 0.56554 -1.15329
z -2.14147 1.82509 -0.31638
μ [Debye] 3.89039

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -513.17167063 Eh
Dispersion correction -0.00221817 Eh
Final Single Point Energy -513.16358609 Eh
Nuclear Repulsion 117.04135877 Eh
Zero point vibrational energy 0.05233626 Eh
Total enthalpy -513.10627891 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00184468 Eh
Rotational entropy 0.01093524 Eh
Translational entropy 0.01824143 Eh
Final entropy 0.03102135 Eh
Final Gibbs free energy -513.13730027 Eh

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