GENERAL INFO

Title: 000254527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9Cl3N2O3S
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: -2422.36495943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3428 -4.7362 0.2829 9.5976

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0335 -139.5615 -123.1563 -17.4869 2.9256 -2.9304

JOB |

Energies

Energy Value Units
SCF Done: -2422.36501307 Eh
Zero-point correction 0.168935 Eh
Thermal correction to Energy 0.187373 Eh
Thermal correction to Enthalpy 0.188317 Eh
Thermal correction to Gibbs Free Energy 0.119801 Eh
Sum of electronic and zero-point Energies -2422.196078 Eh
Sum of electronic and thermal Energies -2422.177640 Eh
Sum of electronic and thermal Enthalpies -2422.176696 Eh
Sum of electronic and thermal Free Energies -2422.245212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8241 -5.5590 0.0697 9.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2075 -136.7714 -123.3145 -23.5155 3.9476 -1.2728

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