GENERAL INFO

Title: 000115183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 4 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: -2887.50635022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0866 0.6669 4.2922 5.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8206 -155.8075 -151.1676 1.1488 9.6848 -10.8686

JOB |

Energies

Energy Value Units
SCF Done: -2887.50636527 Eh
Zero-point correction 0.173028 Eh
Thermal correction to Energy 0.193361 Eh
Thermal correction to Enthalpy 0.194306 Eh
Thermal correction to Gibbs Free Energy 0.121590 Eh
Sum of electronic and zero-point Energies -2887.333337 Eh
Sum of electronic and thermal Energies -2887.313004 Eh
Sum of electronic and thermal Enthalpies -2887.312060 Eh
Sum of electronic and thermal Free Energies -2887.384776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8188 -0.9335 4.4855 5.9644

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1656 -148.5888 -159.5714 -3.0216 9.5268 -9.4022

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