GENERAL INFO

Title: 000292132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18F3NS2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1655.39603169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5188 0.7220 -0.9512 5.6465

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0465 -135.5146 -120.7783 1.9510 6.5278 0.1874

JOB |

Energies

Energy Value Units
SCF Done: -1655.39608587 Eh
Zero-point correction 0.283560 Eh
Thermal correction to Energy 0.305464 Eh
Thermal correction to Enthalpy 0.306408 Eh
Thermal correction to Gibbs Free Energy 0.227770 Eh
Sum of electronic and zero-point Energies -1655.112526 Eh
Sum of electronic and thermal Energies -1655.090622 Eh
Sum of electronic and thermal Enthalpies -1655.089678 Eh
Sum of electronic and thermal Free Energies -1655.168316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4065 -1.2678 -1.0263 5.6472

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0698 -135.4629 -120.9672 2.4252 -6.1123 -0.6953

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