GENERAL INFO

Title: 000219556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14Cl2O5S
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: -2158.65144100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7343 3.8926 -2.6277 5.4344

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2933 -148.6817 -134.1268 -0.8455 -10.9451 -1.6221

JOB |

Energies

Energy Value Units
SCF Done: -2158.65147824 Eh
Zero-point correction 0.246552 Eh
Thermal correction to Energy 0.267142 Eh
Thermal correction to Enthalpy 0.268086 Eh
Thermal correction to Gibbs Free Energy 0.195387 Eh
Sum of electronic and zero-point Energies -2158.404926 Eh
Sum of electronic and thermal Energies -2158.384336 Eh
Sum of electronic and thermal Enthalpies -2158.383392 Eh
Sum of electronic and thermal Free Energies -2158.456091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8355 1.2304 3.6486 5.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5524 -148.9581 -132.2653 4.0834 -8.9414 -4.1913

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