GENERAL INFO

Title: 000107222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 F 10 O 4 S 1
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: -1886.18503171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1927 1.0629 1.5280 2.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5979 -124.5886 -122.8650 5.5163 2.8778 1.3209

JOB |

Energies

Energy Value Units
SCF Done: -1886.18502956 Eh
Zero-point correction 0.065656 Eh
Thermal correction to Energy 0.086979 Eh
Thermal correction to Enthalpy 0.087924 Eh
Thermal correction to Gibbs Free Energy 0.011241 Eh
Sum of electronic and zero-point Energies -1886.119373 Eh
Sum of electronic and thermal Energies -1886.098050 Eh
Sum of electronic and thermal Enthalpies -1886.097106 Eh
Sum of electronic and thermal Free Energies -1886.173789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2605 1.5260 -0.9856 2.2111

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9054 -122.4256 -124.1622 -5.7709 0.1788 -1.4617

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