GENERAL INFO

Title: 000287362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8Cl6O4S
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: -3767.62465471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1221 -2.8438 -0.5419 3.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8406 -160.5139 -156.7037 -5.7539 8.2645 1.6509

JOB |

Energies

Energy Value Units
SCF Done: -3767.62456228 Eh
Zero-point correction 0.153609 Eh
Thermal correction to Energy 0.177249 Eh
Thermal correction to Enthalpy 0.178193 Eh
Thermal correction to Gibbs Free Energy 0.096344 Eh
Sum of electronic and zero-point Energies -3767.470953 Eh
Sum of electronic and thermal Energies -3767.447314 Eh
Sum of electronic and thermal Enthalpies -3767.446370 Eh
Sum of electronic and thermal Free Energies -3767.528218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6345 2.6254 0.2986 3.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2991 -158.5598 -153.3646 7.9696 -6.8207 1.6745

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