GENERAL INFO

Title: 000186693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 2 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: -1853.31439999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.5986 -0.0010 1.5986

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4621 -103.2576 -117.6909 -0.0001 0.0000 0.0096

JOB |

Energies

Energy Value Units
SCF Done: -1853.31439999 Eh
Zero-point correction 0.141851 Eh
Thermal correction to Energy 0.154251 Eh
Thermal correction to Enthalpy 0.155195 Eh
Thermal correction to Gibbs Free Energy 0.102566 Eh
Sum of electronic and zero-point Energies -1853.172549 Eh
Sum of electronic and thermal Energies -1853.160149 Eh
Sum of electronic and thermal Enthalpies -1853.159205 Eh
Sum of electronic and thermal Free Energies -1853.211834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.5986 -0.0010 1.5986

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4621 -102.4431 -117.6909 0.0000 0.0000 -0.0097

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