GENERAL INFO

Title: 000299710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14F4S
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: -1185.93417068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9513 0.3190 0.0817 5.9604

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1708 -96.6067 -97.4999 0.4117 0.4176 0.6323

JOB |

Energies

Energy Value Units
SCF Done: -1185.93414951 Eh
Zero-point correction 0.226969 Eh
Thermal correction to Energy 0.241343 Eh
Thermal correction to Enthalpy 0.242287 Eh
Thermal correction to Gibbs Free Energy 0.186213 Eh
Sum of electronic and zero-point Energies -1185.707180 Eh
Sum of electronic and thermal Energies -1185.692807 Eh
Sum of electronic and thermal Enthalpies -1185.691863 Eh
Sum of electronic and thermal Free Energies -1185.747936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9289 -0.5998 -0.1279 5.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8875 -96.6451 -97.6540 -1.2296 -0.7343 0.4458

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