GENERAL INFO

Title: 000281657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7ClN4O2
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: -1061.45005017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2012 -2.4092 0.0147 2.4176

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8820 -70.2618 -80.6426 0.5239 -1.2760 -0.2983

JOB |

Energies

Energy Value Units
SCF Done: -1061.45003741 Eh
Zero-point correction 0.137892 Eh
Thermal correction to Energy 0.150344 Eh
Thermal correction to Enthalpy 0.151288 Eh
Thermal correction to Gibbs Free Energy 0.097526 Eh
Sum of electronic and zero-point Energies -1061.312145 Eh
Sum of electronic and thermal Energies -1061.299694 Eh
Sum of electronic and thermal Enthalpies -1061.298749 Eh
Sum of electronic and thermal Free Energies -1061.352512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0705 2.4166 0.0126 2.4177

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8814 -70.3582 -80.5757 0.6763 -0.0344 -0.0023

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