GENERAL INFO

Title: 000234014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8ClN5
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: -928.430300993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9464 -2.9520 -0.3365 7.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7548 -66.1346 -72.2227 3.7815 -0.2903 0.7454

JOB |

Energies

Energy Value Units
SCF Done: -928.430268269 Eh
Zero-point correction 0.142319 Eh
Thermal correction to Energy 0.152391 Eh
Thermal correction to Enthalpy 0.153335 Eh
Thermal correction to Gibbs Free Energy 0.106662 Eh
Sum of electronic and zero-point Energies -928.287949 Eh
Sum of electronic and thermal Energies -928.277877 Eh
Sum of electronic and thermal Enthalpies -928.276933 Eh
Sum of electronic and thermal Free Energies -928.323606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3400 -4.0999 0.2735 7.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2074 -66.1440 -72.2915 3.2492 -0.7050 -0.5521

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