GENERAL INFO

Title: S_2_R_1_2_R_1_2_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487543
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH4S
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
S1 C2 1.633362
S1 H3 1.374259
C2 H5 1.189773
C2 H4 1.094806
C2 H6 1.189874

Total SCF energy

Value Units
Total Energy -437.12731714 Eh
Nuclear Repulsion 59.10857405 Eh
Electronic Energy -496.23589119 Eh
One Electron Energy -704.55222224 Eh
Two Electron Energy 208.31633105 Eh
Potential Energy -873.56013096 Eh
Kinetic Energy 436.43281382 Eh
Virial Ratio 2.00159132

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -3.20890 1.88660 -1.32230
y 1.65013 -1.15557 0.49456
z -1.12744 0.77007 -0.35737
μ [Debye] 3.70160

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -437.12731714 Eh
Dispersion correction -0.0015767 Eh
Final Single Point Energy -437.12153049 Eh
Nuclear Repulsion 59.10857405 Eh
Zero point vibrational energy 0.03932354 Eh
Total enthalpy -437.07744257 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0015076 Eh
Rotational entropy 0.00961072 Eh
Translational entropy 0.01783478 Eh
Final entropy 0.0289531 Eh
Final Gibbs free energy -437.10639567 Eh

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