GENERAL INFO

Title: 000090274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 2 N 3
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: -1431.87785091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8056 -2.0879 -0.0721 5.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7226 -91.6200 -99.0704 -2.7465 -0.1980 0.5051

JOB |

Energies

Energy Value Units
SCF Done: -1431.87788085 Eh
Zero-point correction 0.168430 Eh
Thermal correction to Energy 0.181021 Eh
Thermal correction to Enthalpy 0.181965 Eh
Thermal correction to Gibbs Free Energy 0.127845 Eh
Sum of electronic and zero-point Energies -1431.709451 Eh
Sum of electronic and thermal Energies -1431.696860 Eh
Sum of electronic and thermal Enthalpies -1431.695916 Eh
Sum of electronic and thermal Free Energies -1431.750036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8719 1.9293 0.0083 5.2400

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8599 -92.3773 -99.1024 -2.5405 -0.0229 0.0071

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