GENERAL INFO

Title: 000060049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 2 O 2 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: -1776.24970176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6013 0.1739 -2.9813 3.0463

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5643 -97.8809 -101.1927 -5.7675 -5.7921 -1.4113

JOB |

Energies

Energy Value Units
SCF Done: -1776.24970479 Eh
Zero-point correction 0.121056 Eh
Thermal correction to Energy 0.134307 Eh
Thermal correction to Enthalpy 0.135251 Eh
Thermal correction to Gibbs Free Energy 0.078089 Eh
Sum of electronic and zero-point Energies -1776.128649 Eh
Sum of electronic and thermal Energies -1776.115398 Eh
Sum of electronic and thermal Enthalpies -1776.114454 Eh
Sum of electronic and thermal Free Energies -1776.171616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3862 1.0878 2.8193 3.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2750 -94.7206 -101.1994 6.1015 -7.5424 -1.0564

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