GENERAL INFO

Title: 000154560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 2 N 1 O 3 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: -1906.65703710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9625 3.3926 -1.9541 4.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7558 -111.5029 -108.2155 -0.6347 3.6694 -5.8906

JOB |

Energies

Energy Value Units
SCF Done: -1906.65705106 Eh
Zero-point correction 0.142971 Eh
Thermal correction to Energy 0.157936 Eh
Thermal correction to Enthalpy 0.158880 Eh
Thermal correction to Gibbs Free Energy 0.098823 Eh
Sum of electronic and zero-point Energies -1906.514080 Eh
Sum of electronic and thermal Energies -1906.499115 Eh
Sum of electronic and thermal Enthalpies -1906.498171 Eh
Sum of electronic and thermal Free Energies -1906.558228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9225 -3.5098 1.8019 4.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5979 -111.8395 -108.0180 -0.7683 -2.9373 -6.1907

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