GENERAL INFO

Title: 000072711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Cl 1 N 3 O 1
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: -931.078612345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3929 2.2242 -0.0308 2.6246

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1644 -72.6342 -70.1672 -5.4099 -0.1155 -0.0283

JOB |

Energies

Energy Value Units
SCF Done: -931.078640071 Eh
Zero-point correction 0.119715 Eh
Thermal correction to Energy 0.129272 Eh
Thermal correction to Enthalpy 0.130216 Eh
Thermal correction to Gibbs Free Energy 0.083802 Eh
Sum of electronic and zero-point Energies -930.958925 Eh
Sum of electronic and thermal Energies -930.949368 Eh
Sum of electronic and thermal Enthalpies -930.948424 Eh
Sum of electronic and thermal Free Energies -930.994838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0376 2.4105 0.0250 2.6244

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4551 -70.5894 -70.1677 5.5962 -0.1389 0.0199

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