GENERAL INFO

Title: 000111904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 F 13 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: -2513.69260026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8428 2.6097 -3.6546 6.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0798 -184.8142 -191.0400 -13.8032 10.3431 4.4691

JOB |

Energies

Energy Value Units
SCF Done: -2513.69259547 Eh
Zero-point correction 0.250821 Eh
Thermal correction to Energy 0.285890 Eh
Thermal correction to Enthalpy 0.286834 Eh
Thermal correction to Gibbs Free Energy 0.178525 Eh
Sum of electronic and zero-point Energies -2513.441775 Eh
Sum of electronic and thermal Energies -2513.406705 Eh
Sum of electronic and thermal Enthalpies -2513.405761 Eh
Sum of electronic and thermal Free Energies -2513.514070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8670 2.6573 -3.5874 6.6044

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1924 -184.9922 -191.1295 -14.0527 10.1987 4.7113

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