GENERAL INFO

Title: 000229930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8Cl2O3S
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: -2004.74496499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3206 -1.6965 -0.6193 1.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0539 -142.1886 -123.3755 -0.8716 1.6091 -1.6593

JOB |

Energies

Energy Value Units
SCF Done: -2004.74490559 Eh
Zero-point correction 0.169205 Eh
Thermal correction to Energy 0.185508 Eh
Thermal correction to Enthalpy 0.186452 Eh
Thermal correction to Gibbs Free Energy 0.123627 Eh
Sum of electronic and zero-point Energies -2004.575700 Eh
Sum of electronic and thermal Energies -2004.559398 Eh
Sum of electronic and thermal Enthalpies -2004.558454 Eh
Sum of electronic and thermal Free Energies -2004.621278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7331 1.6041 -0.5023 1.8339

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4367 -141.9757 -123.4670 4.9941 -2.3188 0.8279

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