GENERAL INFO

Title: 000268175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12Cl2O2S
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: -1893.85875600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9988 1.8884 -2.0247 2.9433

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2363 -110.5924 -132.1339 -2.8828 -1.0674 2.9201

JOB |

Energies

Energy Value Units
SCF Done: -1893.85884102 Eh
Zero-point correction 0.205618 Eh
Thermal correction to Energy 0.221829 Eh
Thermal correction to Enthalpy 0.222773 Eh
Thermal correction to Gibbs Free Energy 0.159153 Eh
Sum of electronic and zero-point Energies -1893.653223 Eh
Sum of electronic and thermal Energies -1893.637012 Eh
Sum of electronic and thermal Enthalpies -1893.636068 Eh
Sum of electronic and thermal Free Energies -1893.699688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5614 1.3482 -2.5550 2.9430

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4930 -128.9493 -116.0126 -3.0974 -2.4486 8.8598

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