GENERAL INFO

Title: 000145375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: F 2 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: -995.405387877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6592 0.0031 -1.9774 2.5813

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7843 -39.3057 -34.7062 0.0000 -0.8045 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -995.405385839 Eh
Zero-point correction 0.005046 Eh
Thermal correction to Energy 0.010158 Eh
Thermal correction to Enthalpy 0.011102 Eh
Thermal correction to Gibbs Free Energy -0.024194 Eh
Sum of electronic and zero-point Energies -995.400340 Eh
Sum of electronic and thermal Energies -995.395228 Eh
Sum of electronic and thermal Enthalpies -995.394284 Eh
Sum of electronic and thermal Free Energies -995.429580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6167 -0.0116 2.0123 2.5813

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5901 -39.3057 -35.0349 0.0042 1.4895 -0.0009

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