GENERAL INFO

Title: 000162273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 1 O 1 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: -1241.73219645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4456 0.0050 -0.3559 4.4598

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4248 -71.5128 -83.7113 0.0176 -1.4152 0.0066

JOB |

Energies

Energy Value Units
SCF Done: -1241.73219793 Eh
Zero-point correction 0.127177 Eh
Thermal correction to Energy 0.138093 Eh
Thermal correction to Enthalpy 0.139037 Eh
Thermal correction to Gibbs Free Energy 0.085692 Eh
Sum of electronic and zero-point Energies -1241.605021 Eh
Sum of electronic and thermal Energies -1241.594105 Eh
Sum of electronic and thermal Enthalpies -1241.593161 Eh
Sum of electronic and thermal Free Energies -1241.646506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4590 -0.0030 0.0476 4.4592

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6264 -71.5129 -83.5206 -0.0061 0.5043 -0.0361

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