GENERAL INFO

Title: 000126203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 Cl 1 N 1 O 1 S 2
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: -1887.65234694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2722 0.5297 -1.2027 7.3899

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7910 -124.7414 -123.6019 -1.5241 -4.9653 5.4264

JOB |

Energies

Energy Value Units
SCF Done: -1887.65237495 Eh
Zero-point correction 0.220315 Eh
Thermal correction to Energy 0.237317 Eh
Thermal correction to Enthalpy 0.238261 Eh
Thermal correction to Gibbs Free Energy 0.173913 Eh
Sum of electronic and zero-point Energies -1887.432060 Eh
Sum of electronic and thermal Energies -1887.415058 Eh
Sum of electronic and thermal Enthalpies -1887.414114 Eh
Sum of electronic and thermal Free Energies -1887.478462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3358 0.5113 0.7361 7.3904

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7208 -125.6864 -122.0727 2.1159 -2.8725 -5.1350

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