GENERAL INFO

Title: 000233068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H5Cl2NO2S
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: -1906.47002551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7709 0.6448 0.0262 1.8849

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5302 -110.0035 -114.4982 -6.6136 -0.5161 0.4641

JOB |

Energies

Energy Value Units
SCF Done: -1906.47001844 Eh
Zero-point correction 0.128477 Eh
Thermal correction to Energy 0.142660 Eh
Thermal correction to Enthalpy 0.143604 Eh
Thermal correction to Gibbs Free Energy 0.085344 Eh
Sum of electronic and zero-point Energies -1906.341541 Eh
Sum of electronic and thermal Energies -1906.327359 Eh
Sum of electronic and thermal Enthalpies -1906.326415 Eh
Sum of electronic and thermal Free Energies -1906.384674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7476 -0.7065 0.0002 1.8850

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0209 -110.1165 -114.5471 7.0937 0.0030 0.0126

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