GENERAL INFO

Title: 000078272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 1 N 2 O 7 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: -1723.10130819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6876 0.6364 1.3913 2.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1527 -134.2329 -110.2239 0.8901 11.2711 -0.3744

JOB |

Energies

Energy Value Units
SCF Done: -1723.10127079 Eh
Zero-point correction 0.100345 Eh
Thermal correction to Energy 0.117020 Eh
Thermal correction to Enthalpy 0.117964 Eh
Thermal correction to Gibbs Free Energy 0.054396 Eh
Sum of electronic and zero-point Energies -1723.000926 Eh
Sum of electronic and thermal Energies -1722.984251 Eh
Sum of electronic and thermal Enthalpies -1722.983307 Eh
Sum of electronic and thermal Free Energies -1723.046874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6798 0.7886 1.3213 2.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5782 -134.0929 -111.0861 1.9924 11.0371 0.7493

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