GENERAL INFO

Title: 000259817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4ClN3O2
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: -1043.00097327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6902 0.2989 0.0051 6.6969

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3367 -87.3131 -81.1407 -6.9097 0.0101 0.0109

JOB |

Energies

Energy Value Units
SCF Done: -1043.00095711 Eh
Zero-point correction 0.107147 Eh
Thermal correction to Energy 0.117110 Eh
Thermal correction to Enthalpy 0.118055 Eh
Thermal correction to Gibbs Free Energy 0.070674 Eh
Sum of electronic and zero-point Energies -1042.893810 Eh
Sum of electronic and thermal Energies -1042.883847 Eh
Sum of electronic and thermal Enthalpies -1042.882903 Eh
Sum of electronic and thermal Free Energies -1042.930284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5949 -1.1637 0.0038 6.6968

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7205 -89.9765 -81.1415 -4.3392 0.0057 0.0090

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