GENERAL INFO

Title: S_34_P_1_34_O_P_1_34_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487600
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8O2S
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
O1 S2 1.490543
S2 C11 1.788553
S2 C3 1.789490
C3 C4 1.386553
C3 C8 1.386230
C4 C5 1.386653
C4 O9 1.362189
C5 H16 1.081888
C5 C6 1.384802
C6 H17 1.081628
C6 C7 1.389019
C7 C8 1.384201
C7 H18 1.081149
C8 H19 1.082440
O9 C10 1.362219
C10 C15 1.386535
C10 C11 1.386420
C11 C12 1.386051
C12 C13 1.384087
C12 H20 1.082441
C13 C14 1.389015
C13 H21 1.081131
C14 C15 1.384829
C14 H22 1.081593
C15 H23 1.081880

Total SCF energy

Value Units
Total Energy -1008.91339142 Eh
Nuclear Repulsion 1059.47640517 Eh
Electronic Energy -2068.38979658 Eh
One Electron Energy -3483.47958652 Eh
Two Electron Energy 1415.08978994 Eh
Potential Energy -2012.79188385 Eh
Kinetic Energy 1003.87849243 Eh
Virial Ratio 2.00501545

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.83965 0.68015 -0.15950
y 4.52735 -3.27014 1.25722
z -3.21025 3.28469 0.07443
μ [Debye] 3.22675

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1008.91339142 Eh
Dispersion correction -0.01747497 Eh
Final Single Point Energy -1008.89580748 Eh
Nuclear Repulsion 1059.47640517 Eh
Zero point vibrational energy 0.17509918 Eh
Total enthalpy -1008.70901888 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01299711 Eh
Rotational entropy 0.01514937 Eh
Translational entropy 0.01996359 Eh
Final entropy 0.04811007 Eh
Final Gibbs free energy -1008.75712895 Eh

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