GENERAL INFO

Title: 000157410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 F 3 O 4 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: -1114.80531752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0332 -2.4854 -1.4708 3.0672

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1022 -69.9723 -72.6946 2.2569 5.5430 4.1783

JOB |

Energies

Energy Value Units
SCF Done: -1114.80530388 Eh
Zero-point correction 0.092167 Eh
Thermal correction to Energy 0.105314 Eh
Thermal correction to Enthalpy 0.106258 Eh
Thermal correction to Gibbs Free Energy 0.049557 Eh
Sum of electronic and zero-point Energies -1114.713137 Eh
Sum of electronic and thermal Energies -1114.699990 Eh
Sum of electronic and thermal Enthalpies -1114.699046 Eh
Sum of electronic and thermal Free Energies -1114.755747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1181 2.7436 0.7938 3.0672

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9865 -68.0712 -74.1934 -2.2287 -3.9624 3.2242

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