GENERAL INFO

Title: 000067924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 F 3 O 3 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: -1039.64221385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8394 1.8842 1.0515 3.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6882 -70.1519 -70.5175 1.3043 0.2028 0.1967

JOB |

Energies

Energy Value Units
SCF Done: -1039.64220449 Eh
Zero-point correction 0.087391 Eh
Thermal correction to Energy 0.099829 Eh
Thermal correction to Enthalpy 0.100774 Eh
Thermal correction to Gibbs Free Energy 0.046225 Eh
Sum of electronic and zero-point Energies -1039.554814 Eh
Sum of electronic and thermal Energies -1039.542375 Eh
Sum of electronic and thermal Enthalpies -1039.541431 Eh
Sum of electronic and thermal Free Energies -1039.595980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8523 -2.0573 0.5924 3.5664

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7211 -69.6281 -70.5200 1.1499 0.3749 -0.2563

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