GENERAL INFO

Title: 000283849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9Cl2NO4S
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: -2020.91549721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6199 -3.0404 0.0841 3.1041

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0899 -133.1593 -121.8367 2.2115 11.2899 -10.1450

JOB |

Energies

Energy Value Units
SCF Done: -2020.91549495 Eh
Zero-point correction 0.172319 Eh
Thermal correction to Energy 0.190202 Eh
Thermal correction to Enthalpy 0.191146 Eh
Thermal correction to Gibbs Free Energy 0.122629 Eh
Sum of electronic and zero-point Energies -2020.743176 Eh
Sum of electronic and thermal Energies -2020.725293 Eh
Sum of electronic and thermal Enthalpies -2020.724349 Eh
Sum of electronic and thermal Free Energies -2020.792866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5066 -2.9576 -0.7952 3.1043

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0229 -139.1791 -117.4674 -4.2012 10.3050 6.9477

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