GENERAL INFO

Title: 000264693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Cl2O2S
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1776.25184711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2008 -1.4094 -1.0199 1.7512

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6537 -91.2546 -97.1970 4.8333 0.4545 -4.0451

JOB |

Energies

Energy Value Units
SCF Done: -1776.25182090 Eh
Zero-point correction 0.120758 Eh
Thermal correction to Energy 0.134222 Eh
Thermal correction to Enthalpy 0.135166 Eh
Thermal correction to Gibbs Free Energy 0.078983 Eh
Sum of electronic and zero-point Energies -1776.131063 Eh
Sum of electronic and thermal Energies -1776.117599 Eh
Sum of electronic and thermal Enthalpies -1776.116655 Eh
Sum of electronic and thermal Free Energies -1776.172838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4788 1.2797 1.0952 1.7511

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5919 -87.0636 -97.5392 -0.3279 -2.4286 -2.4836

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