GENERAL INFO

Title: 000049896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1644.35285241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5362 2.5512 -0.0067 3.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2112 -86.9605 -86.8258 0.1851 -0.1190 -0.8224

JOB |

Energies

Energy Value Units
SCF Done: -1644.35286806 Eh
Zero-point correction 0.146173 Eh
Thermal correction to Energy 0.158695 Eh
Thermal correction to Enthalpy 0.159639 Eh
Thermal correction to Gibbs Free Energy 0.105962 Eh
Sum of electronic and zero-point Energies -1644.206695 Eh
Sum of electronic and thermal Energies -1644.194173 Eh
Sum of electronic and thermal Enthalpies -1644.193229 Eh
Sum of electronic and thermal Free Energies -1644.246906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7129 2.3360 0.3513 3.5973

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5204 -86.4617 -87.0013 -0.3181 -0.2970 -0.8623

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