GENERAL INFO

Title: 000207918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 F 5 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: -1661.60840158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9722 -0.7218 -0.3765 6.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2909 -131.1892 -146.8253 -9.3354 13.3334 -3.8665

JOB |

Energies

Energy Value Units
SCF Done: -1661.60835551 Eh
Zero-point correction 0.236842 Eh
Thermal correction to Energy 0.260089 Eh
Thermal correction to Enthalpy 0.261033 Eh
Thermal correction to Gibbs Free Energy 0.180345 Eh
Sum of electronic and zero-point Energies -1661.371513 Eh
Sum of electronic and thermal Energies -1661.348266 Eh
Sum of electronic and thermal Enthalpies -1661.347322 Eh
Sum of electronic and thermal Free Energies -1661.428011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0213 -0.1840 -0.1684 6.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3306 -134.9389 -141.5720 17.5013 7.2169 -5.1082

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