GENERAL INFO

Title: 000111905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 F 15 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: -2751.25237059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0398 -2.6644 3.2907 6.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4341 -202.7518 -207.9844 15.3406 -12.5372 5.5853

JOB |

Energies

Energy Value Units
SCF Done: -2751.25236344 Eh
Zero-point correction 0.261753 Eh
Thermal correction to Energy 0.299821 Eh
Thermal correction to Enthalpy 0.300766 Eh
Thermal correction to Gibbs Free Energy 0.186120 Eh
Sum of electronic and zero-point Energies -2750.990611 Eh
Sum of electronic and thermal Energies -2750.952542 Eh
Sum of electronic and thermal Enthalpies -2750.951598 Eh
Sum of electronic and thermal Free Energies -2751.066243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0036 2.5976 3.3980 6.5826

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6354 -201.4047 -208.9144 15.3898 13.2465 -5.0826

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