GENERAL INFO

Title: 000001701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -1012.96537234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3601 -0.0011 -1.6093 8.5135

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3225 -78.3126 -92.2795 -0.0346 7.4636 0.0313

JOB |

Energies

Energy Value Units
SCF Done: -1012.96536075 Eh
Zero-point correction 0.169611 Eh
Thermal correction to Energy 0.183569 Eh
Thermal correction to Enthalpy 0.184514 Eh
Thermal correction to Gibbs Free Energy 0.127167 Eh
Sum of electronic and zero-point Energies -1012.795750 Eh
Sum of electronic and thermal Energies -1012.781791 Eh
Sum of electronic and thermal Enthalpies -1012.780847 Eh
Sum of electronic and thermal Free Energies -1012.838194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3913 0.0002 1.4385 8.5137

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8638 -78.3126 -92.5184 0.0012 -8.1567 -0.0012

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