GENERAL INFO

Title: 000145989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Cl 1 N 5
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: -965.338317268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3709 1.7084 -0.0008 4.6929

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6468 -69.6868 -77.5229 15.8341 0.0005 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -965.338302258 Eh
Zero-point correction 0.126879 Eh
Thermal correction to Energy 0.137253 Eh
Thermal correction to Enthalpy 0.138198 Eh
Thermal correction to Gibbs Free Energy 0.089849 Eh
Sum of electronic and zero-point Energies -965.211423 Eh
Sum of electronic and thermal Energies -965.201049 Eh
Sum of electronic and thermal Enthalpies -965.200105 Eh
Sum of electronic and thermal Free Energies -965.248453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6473 0.6485 -0.0005 4.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9227 -62.4331 -77.5228 -13.1261 0.0002 0.0016

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