GENERAL INFO

Title: 000219951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8Cl2O3S
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: -2004.63681075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0834 -0.7938 -2.5120 2.8486

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7677 -117.1739 -137.3985 -7.4663 4.1597 4.7833

JOB |

Energies

Energy Value Units
SCF Done: -2004.63680746 Eh
Zero-point correction 0.168148 Eh
Thermal correction to Energy 0.185574 Eh
Thermal correction to Enthalpy 0.186518 Eh
Thermal correction to Gibbs Free Energy 0.118014 Eh
Sum of electronic and zero-point Energies -2004.468660 Eh
Sum of electronic and thermal Energies -2004.451234 Eh
Sum of electronic and thermal Enthalpies -2004.450290 Eh
Sum of electronic and thermal Free Energies -2004.518794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9649 -0.7959 -2.5592 2.8485

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0199 -116.1448 -136.8274 -7.5093 7.8220 3.9066

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