GENERAL INFO

Title: S_5_P_1_5_O_P_1_5_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487720
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H8OS
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
C1 H12 1.088910
C1 H10 1.088582
C1 H11 1.088622
C1 S2 1.817608
S2 O9 1.494093
S2 C3 1.799165
C3 C8 1.384116
C3 C4 1.386986
C4 C5 1.386079
C4 H13 1.083962
C5 H14 1.081870
C5 C6 1.388581
C6 H15 1.081916
C6 C7 1.387362
C7 H16 1.081964
C7 C8 1.387443
C8 H17 1.082469

Total SCF energy

Value Units
Total Energy -743.73057099 Eh
Nuclear Repulsion 509.18036398 Eh
Electronic Energy -1252.91093497 Eh
One Electron Energy -2028.55164570 Eh
Two Electron Energy 775.64071073 Eh
Potential Energy -1484.27247706 Eh
Kinetic Energy 740.54190607 Eh
Virial Ratio 2.00430585

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.82645 1.24481 -0.58164
y 4.21952 -2.81523 1.40429
z -4.21905 3.73588 -0.48317
μ [Debye] 4.05398

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -743.73057099 Eh
Dispersion correction -0.01044066 Eh
Final Single Point Energy -743.71720064 Eh
Nuclear Repulsion 509.18036398 Eh
Zero point vibrational energy 0.13732716 Eh
Total enthalpy -743.57064993 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00905085 Eh
Rotational entropy 0.01389381 Eh
Translational entropy 0.0193498 Eh
Final entropy 0.04229445 Eh
Final Gibbs free energy -743.61294438 Eh

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