GENERAL INFO

Title: 000223709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H6Cl2N4O
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: -1636.00562062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8959 -2.1011 -0.0004 2.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7729 -127.6193 -107.3464 2.5401 0.0009 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1636.00561469 Eh
Zero-point correction 0.155471 Eh
Thermal correction to Energy 0.169013 Eh
Thermal correction to Enthalpy 0.169957 Eh
Thermal correction to Gibbs Free Energy 0.113073 Eh
Sum of electronic and zero-point Energies -1635.850143 Eh
Sum of electronic and thermal Energies -1635.836602 Eh
Sum of electronic and thermal Enthalpies -1635.835657 Eh
Sum of electronic and thermal Free Energies -1635.892542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7951 -2.1414 0.0001 2.2843

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0785 -126.6188 -107.3467 1.1895 0.0006 0.0046

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