GENERAL INFO

Title: 000221489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClN4O4
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: -1479.22321890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4157 -2.8760 -0.0005 8.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6426 -143.6508 -134.5209 13.3346 0.0026 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1479.22320729 Eh
Zero-point correction 0.208504 Eh
Thermal correction to Energy 0.227236 Eh
Thermal correction to Enthalpy 0.228180 Eh
Thermal correction to Gibbs Free Energy 0.158584 Eh
Sum of electronic and zero-point Energies -1479.014703 Eh
Sum of electronic and thermal Energies -1478.995971 Eh
Sum of electronic and thermal Enthalpies -1478.995027 Eh
Sum of electronic and thermal Free Energies -1479.064623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2718 -3.2665 0.0005 8.8934

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3367 -141.4731 -134.5208 -13.4224 0.0032 0.0018

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