GENERAL INFO

Title: 000136207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 F 6 S 3
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: -1868.58236434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 0.5194 -0.0039 0.5195

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4733 -83.3174 -82.1695 0.0135 2.5643 0.0049

JOB |

Energies

Energy Value Units
SCF Done: -1868.58235239 Eh
Zero-point correction 0.028379 Eh
Thermal correction to Energy 0.041239 Eh
Thermal correction to Enthalpy 0.042183 Eh
Thermal correction to Gibbs Free Energy -0.014631 Eh
Sum of electronic and zero-point Energies -1868.553973 Eh
Sum of electronic and thermal Energies -1868.541113 Eh
Sum of electronic and thermal Enthalpies -1868.540169 Eh
Sum of electronic and thermal Free Energies -1868.596983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.0145 0.5192 0.5194

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2344 -82.4089 -83.4313 -2.9150 -0.0772 0.0247

Report data Creative Commons License
This HTML file Creative Commons License