GENERAL INFO

Title: 000096525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 Cl 2 N 2 O 1 S 1
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: -1659.33768587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1795 -4.9701 0.8603 5.1800

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8053 -104.9296 -77.0879 -0.9603 -1.3073 0.8523

JOB |

Energies

Energy Value Units
SCF Done: -1659.33771431 Eh
Zero-point correction 0.126450 Eh
Thermal correction to Energy 0.139005 Eh
Thermal correction to Enthalpy 0.139950 Eh
Thermal correction to Gibbs Free Energy 0.083872 Eh
Sum of electronic and zero-point Energies -1659.211264 Eh
Sum of electronic and thermal Energies -1659.198709 Eh
Sum of electronic and thermal Enthalpies -1659.197765 Eh
Sum of electronic and thermal Free Energies -1659.253842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9295 -4.9739 1.1084 5.1800

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0209 -105.7008 -76.8781 3.6296 -0.6105 1.4585

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