GENERAL INFO

Title: 000044226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 2 N 2 O 3 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: -2113.96335660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8851 1.5717 1.3684 4.4087

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4462 -131.0551 -140.9588 -2.3345 12.9733 -1.2766

JOB |

Energies

Energy Value Units
SCF Done: -2113.96334770 Eh
Zero-point correction 0.176670 Eh
Thermal correction to Energy 0.196036 Eh
Thermal correction to Enthalpy 0.196981 Eh
Thermal correction to Gibbs Free Energy 0.125774 Eh
Sum of electronic and zero-point Energies -2113.786678 Eh
Sum of electronic and thermal Energies -2113.767311 Eh
Sum of electronic and thermal Enthalpies -2113.766367 Eh
Sum of electronic and thermal Free Energies -2113.837573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8512 -1.6191 1.4081 4.4086

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7062 -130.4073 -141.2428 -2.5053 -13.3802 1.1849

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