GENERAL INFO

Title: 000182841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 F 3 O 1 S 1
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: -888.330308031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5892 -3.5346 -0.0190 3.8755

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5836 -53.7727 -52.9541 7.3624 0.0485 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -888.330322010 Eh
Zero-point correction 0.056836 Eh
Thermal correction to Energy 0.064911 Eh
Thermal correction to Enthalpy 0.065856 Eh
Thermal correction to Gibbs Free Energy 0.023223 Eh
Sum of electronic and zero-point Energies -888.273486 Eh
Sum of electronic and thermal Energies -888.265411 Eh
Sum of electronic and thermal Enthalpies -888.264466 Eh
Sum of electronic and thermal Free Energies -888.307099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7070 3.4794 -0.0040 3.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2934 -54.6202 -52.9542 6.0261 -0.0129 -0.0078

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