GENERAL INFO

Title: 000096014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 1 N 4
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: -988.427800483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5027 -2.8406 0.0200 3.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2125 -82.3587 -82.5159 -8.0108 7.3581 -1.7279

JOB |

Energies

Energy Value Units
SCF Done: -988.427744074 Eh
Zero-point correction 0.163288 Eh
Thermal correction to Energy 0.175234 Eh
Thermal correction to Enthalpy 0.176179 Eh
Thermal correction to Gibbs Free Energy 0.124051 Eh
Sum of electronic and zero-point Energies -988.264456 Eh
Sum of electronic and thermal Energies -988.252510 Eh
Sum of electronic and thermal Enthalpies -988.251566 Eh
Sum of electronic and thermal Free Energies -988.303693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2057 -3.0695 -0.2190 3.7861

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0790 -83.1558 -84.2192 6.5468 4.9477 0.1575

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