GENERAL INFO

Title: 000109919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 F 17 N 1 O 3 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: -2875.60354614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3820 -1.2055 4.1649 7.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5105 -219.5383 -210.2078 -0.3498 19.9060 4.3358

JOB |

Energies

Energy Value Units
SCF Done: -2875.60359309 Eh
Zero-point correction 0.263867 Eh
Thermal correction to Energy 0.303009 Eh
Thermal correction to Enthalpy 0.303954 Eh
Thermal correction to Gibbs Free Energy 0.187644 Eh
Sum of electronic and zero-point Energies -2875.339726 Eh
Sum of electronic and thermal Energies -2875.300584 Eh
Sum of electronic and thermal Enthalpies -2875.299639 Eh
Sum of electronic and thermal Free Energies -2875.415949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4011 1.2370 4.1276 7.7163

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7660 -218.7421 -211.6504 -2.6935 -19.3168 -3.8397

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