GENERAL INFO

Title: 000105238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 F 17 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: -3026.87019209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7021 -3.3614 -0.1381 3.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.0797 -214.9656 -231.7526 -8.6967 9.3554 -2.3073

JOB |

Energies

Energy Value Units
SCF Done: -3026.87015961 Eh
Zero-point correction 0.278532 Eh
Thermal correction to Energy 0.319507 Eh
Thermal correction to Enthalpy 0.320451 Eh
Thermal correction to Gibbs Free Energy 0.199927 Eh
Sum of electronic and zero-point Energies -3026.591627 Eh
Sum of electronic and thermal Energies -3026.550653 Eh
Sum of electronic and thermal Enthalpies -3026.549709 Eh
Sum of electronic and thermal Free Energies -3026.670232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7283 3.3586 -0.0104 3.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.3456 -215.3323 -231.3216 7.9193 -9.5583 -3.3371

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