GENERAL INFO

Title: 4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322420
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C5H6ClF5S
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: -1551.74501508 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4240 1.5898 -0.0009 1.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3768 -90.6575 -78.8189 -2.5827 0.0061 0.0235

JOB |

Energies

Energy Value Units
SCF Done: -1551.74501508 Eh
Zero-point correction 0.116951 Eh
Thermal correction to Energy 0.127544 Eh
Thermal correction to Enthalpy 0.128488 Eh
Thermal correction to Gibbs Free Energy 0.079214 Eh
Sum of electronic and zero-point Energies -1551.628064 Eh
Sum of electronic and thermal Energies -1551.617471 Eh
Sum of electronic and thermal Enthalpies -1551.616527 Eh
Sum of electronic and thermal Free Energies -1551.665801 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4240 1.5898 -0.0009 1.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3768 -90.6575 -78.8189 -2.5827 0.0061 0.0235

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