GENERAL INFO

Title: 000257657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8Cl2O2S
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: -1777.27467046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6655 -2.5066 1.8732 5.6177

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9462 -103.5922 -101.4901 -4.0219 4.7595 5.1229

JOB |

Energies

Energy Value Units
SCF Done: -1777.27463664 Eh
Zero-point correction 0.140915 Eh
Thermal correction to Energy 0.154405 Eh
Thermal correction to Enthalpy 0.155349 Eh
Thermal correction to Gibbs Free Energy 0.098418 Eh
Sum of electronic and zero-point Energies -1777.133722 Eh
Sum of electronic and thermal Energies -1777.120231 Eh
Sum of electronic and thermal Enthalpies -1777.119287 Eh
Sum of electronic and thermal Free Energies -1777.176219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2873 0.0525 -3.6296 5.6176

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0617 -97.4059 -110.4563 0.0270 -2.8211 0.1765

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