GENERAL INFO

Title: 000035147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 Cl 3 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: -1736.61327250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8481 0.4359 0.0777 2.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4479 -82.6090 -82.8970 -2.4458 -0.2663 0.1437

JOB |

Energies

Energy Value Units
SCF Done: -1736.61327721 Eh
Zero-point correction 0.088045 Eh
Thermal correction to Energy 0.098326 Eh
Thermal correction to Enthalpy 0.099270 Eh
Thermal correction to Gibbs Free Energy 0.049579 Eh
Sum of electronic and zero-point Energies -1736.525232 Eh
Sum of electronic and thermal Energies -1736.514951 Eh
Sum of electronic and thermal Enthalpies -1736.514007 Eh
Sum of electronic and thermal Free Energies -1736.563698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8569 0.3719 0.0845 2.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7714 -82.8055 -82.8955 -2.4098 -0.3201 0.1349

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