GENERAL INFO

Title: 000112722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -1696.09235050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2527 2.1397 -0.0001 4.7607

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3306 -90.4916 -93.5777 -5.8185 0.0014 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1696.09235046 Eh
Zero-point correction 0.097211 Eh
Thermal correction to Energy 0.108080 Eh
Thermal correction to Enthalpy 0.109024 Eh
Thermal correction to Gibbs Free Energy 0.059891 Eh
Sum of electronic and zero-point Energies -1695.995139 Eh
Sum of electronic and thermal Energies -1695.984271 Eh
Sum of electronic and thermal Enthalpies -1695.983327 Eh
Sum of electronic and thermal Free Energies -1696.032460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2565 -2.1323 0.0002 4.7607

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6938 -90.4735 -93.5777 6.2265 -0.0010 -0.0002

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