GENERAL INFO

Title: 000074475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 2 N 2 O 6 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: -2338.06929748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0090 -0.0113 -2.2892 2.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6902 -149.0309 -169.0321 -26.5599 0.1057 -0.1069

JOB |

Energies

Energy Value Units
SCF Done: -2338.06938622 Eh
Zero-point correction 0.167188 Eh
Thermal correction to Energy 0.188528 Eh
Thermal correction to Enthalpy 0.189472 Eh
Thermal correction to Gibbs Free Energy 0.112713 Eh
Sum of electronic and zero-point Energies -2337.902198 Eh
Sum of electronic and thermal Energies -2337.880858 Eh
Sum of electronic and thermal Enthalpies -2337.879914 Eh
Sum of electronic and thermal Free Energies -2337.956673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0068 0.0097 -2.2890 2.2890

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3304 -153.3929 -169.4136 -29.2416 -0.1243 0.0800

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