GENERAL INFO

Title: 000159363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 Cl 1 N 6 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: -1095.77731597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4442 2.4972 2.7700 3.9993

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2138 -84.8427 -81.0020 20.3744 7.7847 -0.5306

JOB |

Energies

Energy Value Units
SCF Done: -1095.77730716 Eh
Zero-point correction 0.145847 Eh
Thermal correction to Energy 0.159349 Eh
Thermal correction to Enthalpy 0.160293 Eh
Thermal correction to Gibbs Free Energy 0.104725 Eh
Sum of electronic and zero-point Energies -1095.631460 Eh
Sum of electronic and thermal Energies -1095.617958 Eh
Sum of electronic and thermal Enthalpies -1095.617014 Eh
Sum of electronic and thermal Free Energies -1095.672582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2774 -3.2000 2.0309 3.9995

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9721 -84.5258 -81.9896 21.3686 -1.5007 0.0389

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