GENERAL INFO

Title: 000249594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9Cl2NO4S2
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: -2532.87279146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 -0.0224 -0.7050 0.7054

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3843 -165.8085 -149.5150 -5.5424 0.2032 0.4575

JOB |

Energies

Energy Value Units
SCF Done: -2532.87281490 Eh
Zero-point correction 0.186690 Eh
Thermal correction to Energy 0.207623 Eh
Thermal correction to Enthalpy 0.208567 Eh
Thermal correction to Gibbs Free Energy 0.134053 Eh
Sum of electronic and zero-point Energies -2532.686124 Eh
Sum of electronic and thermal Energies -2532.665192 Eh
Sum of electronic and thermal Enthalpies -2532.664248 Eh
Sum of electronic and thermal Free Energies -2532.738762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 0.0022 0.7055 0.7055

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7283 -165.4763 -149.5020 6.4144 -0.0173 0.0000

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