GENERAL INFO

Title: 2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322432
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C10H12ClF5S
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1745.83703039 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4695 1.6643 -0.3226 1.7591

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8898 -145.6153 -110.1510 -11.6012 2.6102 8.4142

JOB |

Energies

Energy Value Units
SCF Done: -1745.83703039 Eh
Zero-point correction 0.214832 Eh
Thermal correction to Energy 0.229808 Eh
Thermal correction to Enthalpy 0.230752 Eh
Thermal correction to Gibbs Free Energy 0.170306 Eh
Sum of electronic and zero-point Energies -1745.622198 Eh
Sum of electronic and thermal Energies -1745.607222 Eh
Sum of electronic and thermal Enthalpies -1745.606278 Eh
Sum of electronic and thermal Free Energies -1745.666724 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4694 1.6643 -0.3226 1.7591

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8899 -145.6153 -110.1511 -11.6012 2.6102 8.4142

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