GENERAL INFO

Title: 000109968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 F 9 N 1 O 2 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: -1693.21746248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6043 -1.0252 3.5327 5.1500

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3952 -113.1929 -116.6501 -4.3544 9.9799 -2.0629

JOB |

Energies

Energy Value Units
SCF Done: -1693.21745793 Eh
Zero-point correction 0.104558 Eh
Thermal correction to Energy 0.124934 Eh
Thermal correction to Enthalpy 0.125878 Eh
Thermal correction to Gibbs Free Energy 0.053877 Eh
Sum of electronic and zero-point Energies -1693.112900 Eh
Sum of electronic and thermal Energies -1693.092524 Eh
Sum of electronic and thermal Enthalpies -1693.091580 Eh
Sum of electronic and thermal Free Energies -1693.163580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7133 0.4284 -3.5427 5.1501

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7137 -114.5868 -115.8126 -1.2790 10.2262 1.2163

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