GENERAL INFO

Title: 000190614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 F 1 N 1 O 5 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: -1237.21739034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0300 2.8630 -2.2931 9.7466

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9060 -106.0415 -101.6199 -6.6394 -14.5315 2.8668

JOB |

Energies

Energy Value Units
SCF Done: -1237.21739108 Eh
Zero-point correction 0.155657 Eh
Thermal correction to Energy 0.172193 Eh
Thermal correction to Enthalpy 0.173138 Eh
Thermal correction to Gibbs Free Energy 0.109093 Eh
Sum of electronic and zero-point Energies -1237.061734 Eh
Sum of electronic and thermal Energies -1237.045198 Eh
Sum of electronic and thermal Enthalpies -1237.044253 Eh
Sum of electronic and thermal Free Energies -1237.108298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2213 2.5712 -1.8310 9.7466

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7202 -106.6841 -100.0368 -7.1962 -13.2408 1.9564

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