GENERAL INFO

Title: 000136194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 F 6 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: -1546.68316404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -2.8956 0.0001 2.8956

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1931 -76.0862 -83.4189 0.0012 0.0103 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1546.68316404 Eh
Zero-point correction 0.039250 Eh
Thermal correction to Energy 0.049352 Eh
Thermal correction to Enthalpy 0.050297 Eh
Thermal correction to Gibbs Free Energy 0.002740 Eh
Sum of electronic and zero-point Energies -1546.643914 Eh
Sum of electronic and thermal Energies -1546.633812 Eh
Sum of electronic and thermal Enthalpies -1546.632867 Eh
Sum of electronic and thermal Free Energies -1546.680424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.8956 -0.0001 2.8956

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1931 -77.7810 -83.4188 0.0000 -0.0069 0.0003

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