GENERAL INFO

Title: 000168129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Cl 2 N 2 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: -1656.79243980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0984 0.5634 0.0002 1.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9550 -78.9534 -84.5802 -1.4917 -0.0007 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1656.79241998 Eh
Zero-point correction 0.067959 Eh
Thermal correction to Energy 0.077244 Eh
Thermal correction to Enthalpy 0.078188 Eh
Thermal correction to Gibbs Free Energy 0.032257 Eh
Sum of electronic and zero-point Energies -1656.724461 Eh
Sum of electronic and thermal Energies -1656.715176 Eh
Sum of electronic and thermal Enthalpies -1656.714232 Eh
Sum of electronic and thermal Free Energies -1656.760163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0296 0.6810 -0.0002 1.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1372 -79.7105 -84.5801 3.7224 -0.0008 0.0000

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