GENERAL INFO

Title: /Comparison IM_1_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313008
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C10H10F5O2S2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent DiethylEther
Eps= 4.240000
Eps(inf)= 1.829527

JOB |

Energies

Energy Value Units
SCF Done: -1833.11767492 Eh

Spin

S^2

S**2 before annihilation = 0.7566

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8197 0.3138 -3.2554 3.3716

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0784 -117.0539 -143.4356 -1.1747 14.8319 2.5544

JOB |

Energies

Energy Value Units
SCF Done: -1833.11767492 Eh
Zero-point correction 0.199337 Eh
Thermal correction to Energy 0.216446 Eh
Thermal correction to Enthalpy 0.217391 Eh
Thermal correction to Gibbs Free Energy 0.150989 Eh
Sum of electronic and zero-point Energies -1832.918338 Eh
Sum of electronic and thermal Energies -1832.901229 Eh
Sum of electronic and thermal Enthalpies -1832.900284 Eh
Sum of electronic and thermal Free Energies -1832.966686 Eh

Spin

S^2

S**2 before annihilation = 0.7566

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8197 0.3138 -3.2554 3.3716

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0783 -117.0539 -143.4356 -1.1747 14.8319 2.5544

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