GENERAL INFO

Title: 000012829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 F 8 S 2
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: -1746.19868660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9201 -92.8824 -93.1416 0.0001 -0.0002 3.8680

JOB |

Energies

Energy Value Units
SCF Done: -1746.19867245 Eh
Zero-point correction 0.044325 Eh
Thermal correction to Energy 0.057935 Eh
Thermal correction to Enthalpy 0.058879 Eh
Thermal correction to Gibbs Free Energy 0.004225 Eh
Sum of electronic and zero-point Energies -1746.154348 Eh
Sum of electronic and thermal Energies -1746.140737 Eh
Sum of electronic and thermal Enthalpies -1746.139793 Eh
Sum of electronic and thermal Free Energies -1746.194447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9201 -90.8954 -95.1285 0.0001 0.0002 -3.2387

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