GENERAL INFO

Title: 000230324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4Cl2O2S
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: -1774.85058797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2032 3.6275 0.0003 6.3429

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0448 -99.6254 -105.0194 8.1092 -0.0040 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1774.85062902 Eh
Zero-point correction 0.098364 Eh
Thermal correction to Energy 0.110455 Eh
Thermal correction to Enthalpy 0.111399 Eh
Thermal correction to Gibbs Free Energy 0.058999 Eh
Sum of electronic and zero-point Energies -1774.752265 Eh
Sum of electronic and thermal Energies -1774.740174 Eh
Sum of electronic and thermal Enthalpies -1774.739230 Eh
Sum of electronic and thermal Free Energies -1774.791630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6644 4.2984 -0.0002 6.3430

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5162 -102.2256 -105.0201 -3.9703 0.0002 0.0001

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