GENERAL INFO

Title: 000248404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9ClN4
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: -988.521113241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4465 -3.7132 -0.0001 5.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9027 -76.8317 -89.1760 2.7440 0.0035 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -988.521079135 Eh
Zero-point correction 0.164185 Eh
Thermal correction to Energy 0.176303 Eh
Thermal correction to Enthalpy 0.177247 Eh
Thermal correction to Gibbs Free Energy 0.124686 Eh
Sum of electronic and zero-point Energies -988.356894 Eh
Sum of electronic and thermal Energies -988.344776 Eh
Sum of electronic and thermal Enthalpies -988.343832 Eh
Sum of electronic and thermal Free Energies -988.396393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7905 3.2576 -0.0001 5.7932

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1484 -75.6132 -89.1760 0.4994 -0.0023 0.0004

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