GENERAL INFO

Title: 000060606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 Cl 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: -1681.34772452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1837 0.6055 2.6353 2.7102

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3326 -122.6514 -136.9318 5.4799 10.8674 -7.0279

JOB |

Energies

Energy Value Units
SCF Done: -1681.34773033 Eh
Zero-point correction 0.283505 Eh
Thermal correction to Energy 0.303348 Eh
Thermal correction to Enthalpy 0.304292 Eh
Thermal correction to Gibbs Free Energy 0.232833 Eh
Sum of electronic and zero-point Energies -1681.064225 Eh
Sum of electronic and thermal Energies -1681.044383 Eh
Sum of electronic and thermal Enthalpies -1681.043438 Eh
Sum of electronic and thermal Free Energies -1681.114897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0427 0.0144 2.7099 2.7103

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4186 -120.3874 -137.4186 3.3993 -11.9324 3.2727

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