GENERAL INFO

Title: 000231427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H3ClN4
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: -870.762946865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8115 -5.2465 -0.0002 5.5504

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8544 -63.1890 -64.2930 -7.9985 0.0014 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -870.762946347 Eh
Zero-point correction 0.082517 Eh
Thermal correction to Energy 0.089644 Eh
Thermal correction to Enthalpy 0.090588 Eh
Thermal correction to Gibbs Free Energy 0.050083 Eh
Sum of electronic and zero-point Energies -870.680429 Eh
Sum of electronic and thermal Energies -870.673303 Eh
Sum of electronic and thermal Enthalpies -870.672359 Eh
Sum of electronic and thermal Free Energies -870.712863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8637 5.2282 0.0002 5.5504

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4213 -63.6488 -64.2930 5.5578 -0.0014 -0.0002

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