GENERAL INFO

Title: 000284909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H2ClN3O2
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: -1003.71283877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4863 -0.3981 -0.0002 5.5007

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1010 -84.1089 -72.3918 3.7962 0.0008 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1003.71283466 Eh
Zero-point correction 0.075781 Eh
Thermal correction to Energy 0.085917 Eh
Thermal correction to Enthalpy 0.086861 Eh
Thermal correction to Gibbs Free Energy 0.038337 Eh
Sum of electronic and zero-point Energies -1003.637054 Eh
Sum of electronic and thermal Energies -1003.626918 Eh
Sum of electronic and thermal Enthalpies -1003.625974 Eh
Sum of electronic and thermal Free Energies -1003.674498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4934 0.2797 -0.0002 5.5006

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7542 -84.0016 -72.3918 4.4606 -0.0009 0.0016

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