GENERAL INFO

Title: 000260456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8Cl2N2O2S
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: -2000.73251238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5996 8.2980 0.0081 9.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2868 -117.9767 -137.8828 -30.0728 -0.0241 0.0269

JOB |

Energies

Energy Value Units
SCF Done: -2000.73250377 Eh
Zero-point correction 0.167157 Eh
Thermal correction to Energy 0.184668 Eh
Thermal correction to Enthalpy 0.185612 Eh
Thermal correction to Gibbs Free Energy 0.118837 Eh
Sum of electronic and zero-point Energies -2000.565346 Eh
Sum of electronic and thermal Energies -2000.547836 Eh
Sum of electronic and thermal Enthalpies -2000.546891 Eh
Sum of electronic and thermal Free Energies -2000.613666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7811 -8.2169 -0.0010 9.0451

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2486 -113.7187 -137.8829 30.3023 0.0010 -0.0014

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