GENERAL INFO

Title: 000247102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9ClN2O2S
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: -1541.62525752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5685 4.0732 -1.8062 4.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2903 -114.1141 -112.6249 -24.8374 6.0526 -3.4519

JOB |

Energies

Energy Value Units
SCF Done: -1541.62524130 Eh
Zero-point correction 0.181700 Eh
Thermal correction to Energy 0.197443 Eh
Thermal correction to Enthalpy 0.198387 Eh
Thermal correction to Gibbs Free Energy 0.135651 Eh
Sum of electronic and zero-point Energies -1541.443541 Eh
Sum of electronic and thermal Energies -1541.427798 Eh
Sum of electronic and thermal Enthalpies -1541.426854 Eh
Sum of electronic and thermal Free Energies -1541.489591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8336 -2.5765 3.5836 4.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3299 -120.8973 -110.4792 17.1490 -18.2249 1.1927

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