GENERAL INFO

Title: 000088940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 3 O 6 S 3
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: -3254.39011114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0171 -0.4555 0.4558

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4491 -173.3423 -154.6994 -0.0016 0.0081 -0.0127

JOB |

Energies

Energy Value Units
SCF Done: -3254.39010837 Eh
Zero-point correction 0.091022 Eh
Thermal correction to Energy 0.112183 Eh
Thermal correction to Enthalpy 0.113127 Eh
Thermal correction to Gibbs Free Energy 0.036320 Eh
Sum of electronic and zero-point Energies -3254.299087 Eh
Sum of electronic and thermal Energies -3254.277925 Eh
Sum of electronic and thermal Enthalpies -3254.276981 Eh
Sum of electronic and thermal Free Energies -3254.353788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0204 -0.4553 0.4557

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4493 -173.3413 -154.4286 -0.0001 -0.0058 0.1308

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