GENERAL INFO

Title: 000112766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Cl 2 O 1 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: -1699.91013784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9556 -0.1040 0.0006 1.9583

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4660 -80.1356 -90.3538 10.1902 -0.0002 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1699.91019523 Eh
Zero-point correction 0.096228 Eh
Thermal correction to Energy 0.106812 Eh
Thermal correction to Enthalpy 0.107756 Eh
Thermal correction to Gibbs Free Energy 0.058683 Eh
Sum of electronic and zero-point Energies -1699.813967 Eh
Sum of electronic and thermal Energies -1699.803383 Eh
Sum of electronic and thermal Enthalpies -1699.802439 Eh
Sum of electronic and thermal Free Energies -1699.851512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6694 -1.0246 0.0006 1.9588

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1206 -75.9795 -90.3542 -2.7014 -0.0009 0.0020

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