GENERAL INFO

Title: /S9H/S9H_opt ts_f9_1ts1o_2
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3277
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H7OS9
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Frozen section

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -4005.85942448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5501 -7.8075 1.5440 11.6810

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.2012 -193.1933 -179.8295 18.4277 14.1302 -9.8664

JOB |

Energies

Energy Value Units
SCF Done: -4005.85942448 Eh
Zero-point correction 0.143482 Eh
Thermal correction to Energy 0.166420 Eh
Thermal correction to Enthalpy 0.167364 Eh
Thermal correction to Gibbs Free Energy 0.082537 Eh
Sum of electronic and zero-point Energies -4005.715943 Eh
Sum of electronic and thermal Energies -4005.693004 Eh
Sum of electronic and thermal Enthalpies -4005.692060 Eh
Sum of electronic and thermal Free Energies -4005.776887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5501 -7.8075 1.5440 11.6810

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.2012 -193.1933 -179.8295 18.4277 14.1302 -9.8664

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