GENERAL INFO

Title: 000257546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H6Cl2N2O6S
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: -2338.07666666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2339 -4.4227 -0.5172 4.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2762 -157.1971 -165.9757 -10.4955 6.1320 4.7854

JOB |

Energies

Energy Value Units
SCF Done: -2338.07673299 Eh
Zero-point correction 0.167472 Eh
Thermal correction to Energy 0.188622 Eh
Thermal correction to Enthalpy 0.189567 Eh
Thermal correction to Gibbs Free Energy 0.114504 Eh
Sum of electronic and zero-point Energies -2337.909261 Eh
Sum of electronic and thermal Energies -2337.888111 Eh
Sum of electronic and thermal Enthalpies -2337.887166 Eh
Sum of electronic and thermal Free Energies -2337.962229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7580 -3.5168 -2.8985 4.6199

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7259 -156.5573 -165.9831 -1.3045 9.4538 6.2561

Report data Creative Commons License
This HTML file Creative Commons License