GENERAL INFO

Title: 000215985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6ClN3O2
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: -1006.12706228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6088 2.5110 0.0002 7.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1054 -72.3196 -76.1760 3.6887 -0.0172 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1006.12705658 Eh
Zero-point correction 0.121641 Eh
Thermal correction to Energy 0.133107 Eh
Thermal correction to Enthalpy 0.134052 Eh
Thermal correction to Gibbs Free Energy 0.082521 Eh
Sum of electronic and zero-point Energies -1006.005416 Eh
Sum of electronic and thermal Energies -1005.993949 Eh
Sum of electronic and thermal Enthalpies -1005.993005 Eh
Sum of electronic and thermal Free Energies -1006.044535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7220 2.1896 0.0000 7.0696

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4413 -73.0030 -76.1759 -3.7265 -0.0014 -0.0015

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