GENERAL INFO

Title: 000034975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 Cl 6 N 5 S 1
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: -3737.43984436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1660 2.7433 -0.0005 5.8493

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6606 -165.4928 -162.7858 4.4397 0.0157 -0.0076

JOB |

Energies

Energy Value Units
SCF Done: -3737.43984430 Eh
Zero-point correction 0.110420 Eh
Thermal correction to Energy 0.127841 Eh
Thermal correction to Enthalpy 0.128785 Eh
Thermal correction to Gibbs Free Energy 0.063295 Eh
Sum of electronic and zero-point Energies -3737.329425 Eh
Sum of electronic and thermal Energies -3737.312003 Eh
Sum of electronic and thermal Enthalpies -3737.311059 Eh
Sum of electronic and thermal Free Energies -3737.376549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1667 -2.7421 -0.0005 5.8493

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6564 -164.9056 -162.7858 6.3183 -0.0145 0.0092

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