GENERAL INFO

Title: 000232114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7Cl2N3O6
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: -2033.62139559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9108 0.0015 -0.2006 1.9213

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6722 -173.0269 -143.9373 0.0287 4.3556 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2033.62142631 Eh
Zero-point correction 0.190384 Eh
Thermal correction to Energy 0.211773 Eh
Thermal correction to Enthalpy 0.212717 Eh
Thermal correction to Gibbs Free Energy 0.135420 Eh
Sum of electronic and zero-point Energies -2033.431042 Eh
Sum of electronic and thermal Energies -2033.409654 Eh
Sum of electronic and thermal Enthalpies -2033.408709 Eh
Sum of electronic and thermal Free Energies -2033.486007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9178 -0.0022 0.1141 1.9212

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0899 -173.0255 -143.5355 -0.0321 -4.3893 -0.0273

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