GENERAL INFO

Title: 000062295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 2 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: -1832.54894728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8620 -0.6978 -4.1265 4.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7523 -104.8043 -110.2556 12.6136 8.8158 -1.9957

JOB |

Energies

Energy Value Units
SCF Done: -1832.54893072 Eh
Zero-point correction 0.157185 Eh
Thermal correction to Energy 0.171868 Eh
Thermal correction to Enthalpy 0.172812 Eh
Thermal correction to Gibbs Free Energy 0.114032 Eh
Sum of electronic and zero-point Energies -1832.391746 Eh
Sum of electronic and thermal Energies -1832.377063 Eh
Sum of electronic and thermal Enthalpies -1832.376119 Eh
Sum of electronic and thermal Free Energies -1832.434899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8060 -0.9985 -4.0896 4.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2372 -102.1457 -110.0414 12.0505 9.3937 -2.0929

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