GENERAL INFO

Title: 000140816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 2 N 1 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: -1677.77780202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6205 -0.0024 1.9371 2.5256

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1466 -83.1425 -86.0345 0.0076 -5.6505 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1677.77781748 Eh
Zero-point correction 0.075858 Eh
Thermal correction to Energy 0.085721 Eh
Thermal correction to Enthalpy 0.086665 Eh
Thermal correction to Gibbs Free Energy 0.038813 Eh
Sum of electronic and zero-point Energies -1677.701960 Eh
Sum of electronic and thermal Energies -1677.692097 Eh
Sum of electronic and thermal Enthalpies -1677.691153 Eh
Sum of electronic and thermal Free Energies -1677.739005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5822 0.0031 -1.9684 2.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3007 -83.1424 -86.6370 -0.0145 6.2914 0.0061

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