GENERAL INFO

Title: 000074392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 F 4 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: -1271.06273372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0239 0.0000 0.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2986 -62.2491 -55.0932 0.0007 -0.0001 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1271.06273372 Eh
Zero-point correction 0.022209 Eh
Thermal correction to Energy 0.030059 Eh
Thermal correction to Enthalpy 0.031003 Eh
Thermal correction to Gibbs Free Energy -0.011329 Eh
Sum of electronic and zero-point Energies -1271.040524 Eh
Sum of electronic and thermal Energies -1271.032675 Eh
Sum of electronic and thermal Enthalpies -1271.031730 Eh
Sum of electronic and thermal Free Energies -1271.074062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.0239 0.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2986 -55.0932 -62.2491 0.0000 0.0008 0.0002

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