GENERAL INFO

Title: 000132622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 F 1 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -840.831227964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9324 -3.3894 0.0215 8.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0313 -63.9825 -65.0789 -4.8408 0.0523 -0.0161

JOB |

Energies

Energy Value Units
SCF Done: -840.831226025 Eh
Zero-point correction 0.094622 Eh
Thermal correction to Energy 0.104147 Eh
Thermal correction to Enthalpy 0.105091 Eh
Thermal correction to Gibbs Free Energy 0.058499 Eh
Sum of electronic and zero-point Energies -840.736604 Eh
Sum of electronic and thermal Energies -840.727079 Eh
Sum of electronic and thermal Enthalpies -840.726135 Eh
Sum of electronic and thermal Free Energies -840.772727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2383 3.2504 -0.0128 7.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7270 -63.9021 -65.0790 5.6482 -0.0068 -0.0096

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