GENERAL INFO

Title: 000154658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97530
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: -1906.65703721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9613 -3.3929 1.9558 4.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7504 -111.5063 -108.2158 -0.6322 3.6632 -5.8891

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
-2.9226 -3.5098 1.8019 4.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5976 -111.8401 -108.0176 0.7682 2.9374 -6.1905

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