GENERAL INFO

Title: 000257596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13Cl2NO6S
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: -2287.73882845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1241 0.0097 -3.3831 3.5649

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9349 -123.2045 -163.7648 -4.7990 -3.8817 -6.1439

JOB |

Energies

Energy Value Units
SCF Done: -2287.73872874 Eh
Zero-point correction 0.238784 Eh
Thermal correction to Energy 0.263511 Eh
Thermal correction to Enthalpy 0.264455 Eh
Thermal correction to Gibbs Free Energy 0.178064 Eh
Sum of electronic and zero-point Energies -2287.499944 Eh
Sum of electronic and thermal Energies -2287.475217 Eh
Sum of electronic and thermal Enthalpies -2287.474273 Eh
Sum of electronic and thermal Free Energies -2287.560665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8129 -0.0811 -3.4704 3.5653

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3318 -123.9020 -164.1656 -6.6102 6.4660 6.0507

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