GENERAL INFO

Title: INT4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322416
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C6H6F7S
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 2

JOB |

Energies

Energy Value Units
SCF Done: -1329.26708291 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6842 2.4025 -0.0073 2.4981

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4457 -86.5074 -83.2492 -0.6919 0.0070 0.0233

JOB |

Energies

Energy Value Units
SCF Done: -1329.26708291 Eh
Zero-point correction 0.124429 Eh
Thermal correction to Energy 0.137117 Eh
Thermal correction to Enthalpy 0.138062 Eh
Thermal correction to Gibbs Free Energy 0.082518 Eh
Sum of electronic and zero-point Energies -1329.142654 Eh
Sum of electronic and thermal Energies -1329.129965 Eh
Sum of electronic and thermal Enthalpies -1329.129021 Eh
Sum of electronic and thermal Free Energies -1329.184565 Eh

Spin

S^2

S**2 before annihilation = 0.7580

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6842 2.4025 -0.0073 2.4981

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4457 -86.5074 -83.2492 -0.6919 0.0070 0.0233

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