GENERAL INFO

Title: 000070063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49418
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: -2338.23493914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 0.0002 3.2013 3.2013

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.6593 -160.3611 -145.0638 18.6897 -0.0085 -0.0079

JOB |

Energies

Energy Value Units
SCF Done: -2338.23490197 Eh
Zero-point correction 0.168017 Eh
Thermal correction to Energy 0.189374 Eh
Thermal correction to Enthalpy 0.190318 Eh
Thermal correction to Gibbs Free Energy 0.112340 Eh
Sum of electronic and zero-point Energies -2338.066885 Eh
Sum of electronic and thermal Energies -2338.045528 Eh
Sum of electronic and thermal Enthalpies -2338.044584 Eh
Sum of electronic and thermal Free Energies -2338.122562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 0.0000 3.2010 3.2010

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3324 -167.6893 -144.5907 25.2002 0.0094 0.0063

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