GENERAL INFO

Title: 000261211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10ClFN2O3S
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: -1640.87172646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0388 2.0453 -0.1027 7.3306

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4601 -117.9290 -118.4211 10.6205 -2.8603 -3.2140

JOB |

Energies

Energy Value Units
SCF Done: -1640.87169700 Eh
Zero-point correction 0.187577 Eh
Thermal correction to Energy 0.205350 Eh
Thermal correction to Enthalpy 0.206294 Eh
Thermal correction to Gibbs Free Energy 0.137824 Eh
Sum of electronic and zero-point Energies -1640.684120 Eh
Sum of electronic and thermal Energies -1640.666347 Eh
Sum of electronic and thermal Enthalpies -1640.665403 Eh
Sum of electronic and thermal Free Energies -1640.733873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9079 2.4359 -0.2965 7.3308

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4670 -118.1584 -118.2264 9.8458 -3.5845 -2.9991

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