GENERAL INFO

Title: 000109961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 F 11 N 1 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: -2314.17166722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2802 3.1272 4.2890 6.2398

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7479 -178.9345 -185.0360 -15.5002 -8.3805 2.6302

JOB |

Energies

Energy Value Units
SCF Done: -2314.17159306 Eh
Zero-point correction 0.244914 Eh
Thermal correction to Energy 0.276744 Eh
Thermal correction to Enthalpy 0.277689 Eh
Thermal correction to Gibbs Free Energy 0.177496 Eh
Sum of electronic and zero-point Energies -2313.926679 Eh
Sum of electronic and thermal Energies -2313.894849 Eh
Sum of electronic and thermal Enthalpies -2313.893904 Eh
Sum of electronic and thermal Free Energies -2313.994097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2114 0.8223 -5.2865 6.2399

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5938 -183.3557 -181.1576 8.3642 -15.6702 -2.8153

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