GENERAL INFO

Title: 000012616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 F 2 O 2 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: -904.630393657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3194 3.9041 0.5014 6.6174

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8231 -64.3083 -62.9002 7.0724 -2.9922 1.4066

JOB |

Energies

Energy Value Units
SCF Done: -904.630405110 Eh
Zero-point correction 0.122574 Eh
Thermal correction to Energy 0.133805 Eh
Thermal correction to Enthalpy 0.134750 Eh
Thermal correction to Gibbs Free Energy 0.083355 Eh
Sum of electronic and zero-point Energies -904.507831 Eh
Sum of electronic and thermal Energies -904.496600 Eh
Sum of electronic and thermal Enthalpies -904.495656 Eh
Sum of electronic and thermal Free Energies -904.547050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3302 -3.9174 0.1830 6.6174

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6359 -63.8057 -63.3251 -7.3825 4.0958 1.4868

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