GENERAL INFO

Title: 000224196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11Cl3O6S2
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: -3013.52824727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0606 -2.4809 -3.3914 4.2024

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7798 -145.6868 -172.9575 7.8588 5.6129 -5.4960

JOB |

Energies

Energy Value Units
SCF Done: -3013.52827317 Eh
Zero-point correction 0.202806 Eh
Thermal correction to Energy 0.227133 Eh
Thermal correction to Enthalpy 0.228078 Eh
Thermal correction to Gibbs Free Energy 0.142650 Eh
Sum of electronic and zero-point Energies -3013.325467 Eh
Sum of electronic and thermal Energies -3013.301140 Eh
Sum of electronic and thermal Enthalpies -3013.300196 Eh
Sum of electronic and thermal Free Energies -3013.385624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6651 1.5988 -3.8274 4.2009

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9530 -143.7656 -172.2312 5.2729 -9.5721 -2.3662

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