GENERAL INFO

Title: 000269263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12Cl2O2S
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: -2008.01088210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5589 -5.4105 3.0915 6.2564

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0478 -135.6462 -130.8360 4.3926 1.8901 5.5985

JOB |

Energies

Energy Value Units
SCF Done: -2008.01081435 Eh
Zero-point correction 0.220413 Eh
Thermal correction to Energy 0.239506 Eh
Thermal correction to Enthalpy 0.240450 Eh
Thermal correction to Gibbs Free Energy 0.168723 Eh
Sum of electronic and zero-point Energies -2007.790402 Eh
Sum of electronic and thermal Energies -2007.771309 Eh
Sum of electronic and thermal Enthalpies -2007.770365 Eh
Sum of electronic and thermal Free Energies -2007.842091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0100 5.1414 3.5642 6.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4855 -129.4894 -131.8721 5.3754 -2.1353 -4.9414

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