GENERAL INFO

Title: 000264028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5Cl5S
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: -3005.27701189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3663 -1.5978 1.3583 3.9661

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7781 -127.1513 -122.4891 1.8428 4.6574 -1.4604

JOB |

Energies

Energy Value Units
SCF Done: -3005.27703017 Eh
Zero-point correction 0.107704 Eh
Thermal correction to Energy 0.122802 Eh
Thermal correction to Enthalpy 0.123746 Eh
Thermal correction to Gibbs Free Energy 0.061266 Eh
Sum of electronic and zero-point Energies -3005.169326 Eh
Sum of electronic and thermal Energies -3005.154229 Eh
Sum of electronic and thermal Enthalpies -3005.153284 Eh
Sum of electronic and thermal Free Energies -3005.215765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8715 2.7305 -0.1732 3.9663

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0261 -122.1293 -125.4569 2.5250 -3.9786 -3.3836

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