GENERAL INFO

Title: 000292711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13ClN2O2S
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: -1581.98260633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3731 -0.6099 4.7638 7.2067

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1903 -119.2243 -126.4508 -17.0300 -2.1514 -1.6502

JOB |

Energies

Energy Value Units
SCF Done: -1581.98253709 Eh
Zero-point correction 0.234101 Eh
Thermal correction to Energy 0.250823 Eh
Thermal correction to Enthalpy 0.251767 Eh
Thermal correction to Gibbs Free Energy 0.187334 Eh
Sum of electronic and zero-point Energies -1581.748436 Eh
Sum of electronic and thermal Energies -1581.731714 Eh
Sum of electronic and thermal Enthalpies -1581.730770 Eh
Sum of electronic and thermal Free Energies -1581.795204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5586 2.6071 -3.7746 7.2072

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9378 -119.0434 -125.6803 14.6927 10.0719 1.6753

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