GENERAL INFO

Title: 000069614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 F 4 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: -1098.35094896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9363 1.1790 -0.7804 2.3976

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8875 -64.9482 -67.4518 -1.6909 2.1889 -0.6583

JOB |

Energies

Energy Value Units
SCF Done: -1098.35093095 Eh
Zero-point correction 0.029231 Eh
Thermal correction to Energy 0.040290 Eh
Thermal correction to Enthalpy 0.041234 Eh
Thermal correction to Gibbs Free Energy -0.009537 Eh
Sum of electronic and zero-point Energies -1098.321700 Eh
Sum of electronic and thermal Energies -1098.310641 Eh
Sum of electronic and thermal Enthalpies -1098.309697 Eh
Sum of electronic and thermal Free Energies -1098.360468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9984 0.9450 0.9285 2.3976

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1396 -65.3547 -67.0945 2.1091 2.4027 0.4905

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