GENERAL INFO

Title: 000136208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 F 6 S 4
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: -2266.56823962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0009 -0.8111 0.8111

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1645 -96.4757 -95.8871 -2.1185 0.0008 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -2266.56824057 Eh
Zero-point correction 0.029531 Eh
Thermal correction to Energy 0.044288 Eh
Thermal correction to Enthalpy 0.045232 Eh
Thermal correction to Gibbs Free Energy -0.017042 Eh
Sum of electronic and zero-point Energies -2266.538709 Eh
Sum of electronic and thermal Energies -2266.523953 Eh
Sum of electronic and thermal Enthalpies -2266.523009 Eh
Sum of electronic and thermal Free Energies -2266.585283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0004 0.8111 0.8111

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9774 -96.6631 -95.9740 2.5414 0.0002 0.0002

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