GENERAL INFO

Title: 000227496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7ClN4O2
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: -1251.84345113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9740 0.4877 -0.1069 6.9919

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7699 -121.6108 -107.9798 -11.6187 0.2853 8.3810

JOB |

Energies

Energy Value Units
SCF Done: -1251.84345565 Eh
Zero-point correction 0.170770 Eh
Thermal correction to Energy 0.184955 Eh
Thermal correction to Enthalpy 0.185899 Eh
Thermal correction to Gibbs Free Energy 0.128157 Eh
Sum of electronic and zero-point Energies -1251.672686 Eh
Sum of electronic and thermal Energies -1251.658501 Eh
Sum of electronic and thermal Enthalpies -1251.657557 Eh
Sum of electronic and thermal Free Energies -1251.715299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9868 0.2550 -0.0685 6.9918

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8659 -122.0991 -106.7504 -11.9134 -0.3133 7.2325

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