GENERAL INFO

Title: 000249354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153399
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: -988.523444181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9240 -0.2615 0.0002 4.9310

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2275 -75.9274 -89.1479 -17.2779 -0.0063 0.0083

JOB |

Energies

Energy Value Units
SCF Done: -988.523419535 Eh
Zero-point correction 0.164207 Eh
Thermal correction to Energy 0.176278 Eh
Thermal correction to Enthalpy 0.177222 Eh
Thermal correction to Gibbs Free Energy 0.124861 Eh
Sum of electronic and zero-point Energies -988.359212 Eh
Sum of electronic and thermal Energies -988.347141 Eh
Sum of electronic and thermal Enthalpies -988.346197 Eh
Sum of electronic and thermal Free Energies -988.398558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8817 0.6962 0.0001 4.9311

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8783 -73.0419 -89.1471 -18.2403 -0.0018 -0.0012

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