GENERAL INFO

Title: 000194598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Cl 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: -1433.44710303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4731 1.0502 2.5930 3.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0788 -104.9080 -103.8730 -14.5134 -9.9952 -2.8292

JOB |

Energies

Energy Value Units
SCF Done: -1433.44705211 Eh
Zero-point correction 0.192416 Eh
Thermal correction to Energy 0.207938 Eh
Thermal correction to Enthalpy 0.208882 Eh
Thermal correction to Gibbs Free Energy 0.145911 Eh
Sum of electronic and zero-point Energies -1433.254636 Eh
Sum of electronic and thermal Energies -1433.239114 Eh
Sum of electronic and thermal Enthalpies -1433.238170 Eh
Sum of electronic and thermal Free Energies -1433.301141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4615 -1.5332 -2.3473 3.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5548 -104.8536 -103.3947 16.2375 5.3535 -2.5629

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