GENERAL INFO

Title: 000186051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 2 O 3 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: -2003.43030760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -6.7503 0.0041 6.7503

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7063 -125.5650 -134.8305 0.0000 0.0003 0.0083

JOB |

Energies

Energy Value Units
SCF Done: -2003.43030760 Eh
Zero-point correction 0.147746 Eh
Thermal correction to Energy 0.162562 Eh
Thermal correction to Enthalpy 0.163507 Eh
Thermal correction to Gibbs Free Energy 0.105625 Eh
Sum of electronic and zero-point Energies -2003.282561 Eh
Sum of electronic and thermal Energies -2003.267745 Eh
Sum of electronic and thermal Enthalpies -2003.266801 Eh
Sum of electronic and thermal Free Energies -2003.324683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 6.7503 -0.0041 6.7503

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7063 -122.5556 -134.8305 0.0000 -0.0003 0.0080

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