GENERAL INFO

Title: 000136306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -1906.61683268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0030 -1.2189 0.0079 1.2190

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9894 -87.5014 -89.0784 0.0070 -0.4623 -0.0081

JOB |

Energies

Energy Value Units
SCF Done: -1906.61683191 Eh
Zero-point correction 0.033539 Eh
Thermal correction to Energy 0.046771 Eh
Thermal correction to Enthalpy 0.047715 Eh
Thermal correction to Gibbs Free Energy -0.009387 Eh
Sum of electronic and zero-point Energies -1906.583293 Eh
Sum of electronic and thermal Energies -1906.570061 Eh
Sum of electronic and thermal Enthalpies -1906.569117 Eh
Sum of electronic and thermal Free Energies -1906.626219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -1.2189 -0.0004 1.2189

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9952 -87.5968 -89.0727 0.0004 -0.4236 -0.0011

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