GENERAL INFO

Title: 000284582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9Cl2N5O
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: -1806.53630105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4381 -0.1336 -0.0797 1.4464

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7678 -136.9149 -139.7628 1.9113 1.0919 5.3615

JOB |

Energies

Energy Value Units
SCF Done: -1806.53625471 Eh
Zero-point correction 0.207879 Eh
Thermal correction to Energy 0.226553 Eh
Thermal correction to Enthalpy 0.227497 Eh
Thermal correction to Gibbs Free Energy 0.156770 Eh
Sum of electronic and zero-point Energies -1806.328376 Eh
Sum of electronic and thermal Energies -1806.309702 Eh
Sum of electronic and thermal Enthalpies -1806.308758 Eh
Sum of electronic and thermal Free Energies -1806.379485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4326 -0.1937 0.0019 1.4457

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7317 -132.9914 -143.8786 2.8929 -0.2333 0.1764

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