GENERAL INFO

Title: 000133693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 F 1 N 2 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: -1217.38703743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5027 0.3528 -6.9143 8.8437

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3823 -110.0302 -105.1079 13.6651 -14.2297 -1.7086

JOB |

Energies

Energy Value Units
SCF Done: -1217.38703767 Eh
Zero-point correction 0.173537 Eh
Thermal correction to Energy 0.188714 Eh
Thermal correction to Enthalpy 0.189659 Eh
Thermal correction to Gibbs Free Energy 0.130319 Eh
Sum of electronic and zero-point Energies -1217.213501 Eh
Sum of electronic and thermal Energies -1217.198323 Eh
Sum of electronic and thermal Enthalpies -1217.197379 Eh
Sum of electronic and thermal Free Energies -1217.256719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3993 -0.3841 6.9937 8.8438

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8966 -110.1252 -103.7107 -13.4262 13.1186 -1.6515

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