GENERAL INFO

Title: 000208202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Cl 2 N 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: -1796.59797178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3522 1.0748 -0.4675 2.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0644 -119.5893 -104.0366 -6.4073 2.4777 -1.0328

JOB |

Energies

Energy Value Units
SCF Done: -1796.59795863 Eh
Zero-point correction 0.170414 Eh
Thermal correction to Energy 0.184523 Eh
Thermal correction to Enthalpy 0.185467 Eh
Thermal correction to Gibbs Free Energy 0.126479 Eh
Sum of electronic and zero-point Energies -1796.427545 Eh
Sum of electronic and thermal Energies -1796.413436 Eh
Sum of electronic and thermal Enthalpies -1796.412491 Eh
Sum of electronic and thermal Free Energies -1796.471480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0201 -1.6792 0.0786 2.6281

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9921 -112.3185 -106.9625 -7.7534 1.3419 5.6096

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