GENERAL INFO

Title: 000263870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClN4O2
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: -1290.93260914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4365 2.4560 -0.0010 6.8892

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0007 -109.8467 -119.4265 2.6488 -0.0184 -0.0187

JOB |

Energies

Energy Value Units
SCF Done: -1290.93261357 Eh
Zero-point correction 0.195215 Eh
Thermal correction to Energy 0.210532 Eh
Thermal correction to Enthalpy 0.211476 Eh
Thermal correction to Gibbs Free Energy 0.150237 Eh
Sum of electronic and zero-point Energies -1290.737399 Eh
Sum of electronic and thermal Energies -1290.722082 Eh
Sum of electronic and thermal Enthalpies -1290.721138 Eh
Sum of electronic and thermal Free Energies -1290.782376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3465 2.6806 -0.0010 6.8894

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8869 -110.6779 -119.4262 3.3186 -0.0190 -0.0178

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