GENERAL INFO

Title: 000250943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5ClN4O2
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: -1060.37229847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.7404 -0.0016 3.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3827 -99.7762 -81.5937 -0.0001 0.0312 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1060.37229847 Eh
Zero-point correction 0.118376 Eh
Thermal correction to Energy 0.129925 Eh
Thermal correction to Enthalpy 0.130870 Eh
Thermal correction to Gibbs Free Energy 0.079808 Eh
Sum of electronic and zero-point Energies -1060.253922 Eh
Sum of electronic and thermal Energies -1060.242373 Eh
Sum of electronic and thermal Enthalpies -1060.241429 Eh
Sum of electronic and thermal Free Energies -1060.292491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.7404 0.0015 3.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3826 -102.0569 -81.5937 0.0000 0.0176 -0.0004

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