GENERAL INFO

Title: 000004704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 F 1 N 1 O 2 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: -1126.10241621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5037 5.2264 1.8565 6.0853

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0411 -90.4205 -102.2839 -11.3847 15.9382 -4.6180

JOB |

Energies

Energy Value Units
SCF Done: -1126.10238754 Eh
Zero-point correction 0.163938 Eh
Thermal correction to Energy 0.177332 Eh
Thermal correction to Enthalpy 0.178276 Eh
Thermal correction to Gibbs Free Energy 0.123144 Eh
Sum of electronic and zero-point Energies -1125.938449 Eh
Sum of electronic and thermal Energies -1125.925056 Eh
Sum of electronic and thermal Enthalpies -1125.924112 Eh
Sum of electronic and thermal Free Energies -1125.979243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6057 5.0954 -2.0680 6.0852

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6510 -89.9149 -101.2648 13.3547 14.5889 3.4202

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