GENERAL INFO

Title: 000271712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13ClN4O4
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: -1557.73200106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3065 1.5095 0.0999 7.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0479 -154.4655 -146.6380 -6.9605 -0.5857 1.9016

JOB |

Energies

Energy Value Units
SCF Done: -1557.73199877 Eh
Zero-point correction 0.264181 Eh
Thermal correction to Energy 0.285907 Eh
Thermal correction to Enthalpy 0.286851 Eh
Thermal correction to Gibbs Free Energy 0.209420 Eh
Sum of electronic and zero-point Energies -1557.467817 Eh
Sum of electronic and thermal Energies -1557.446092 Eh
Sum of electronic and thermal Enthalpies -1557.445147 Eh
Sum of electronic and thermal Free Energies -1557.522578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1960 1.9711 -0.0392 7.4612

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5696 -153.4068 -146.8120 -4.3208 -0.5777 2.1527

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