GENERAL INFO

Title: 000283846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177959
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: -870.739640146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3594 -1.3664 -0.0001 3.6267

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0046 -59.7971 -64.5410 7.8437 0.0000 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -870.739618549 Eh
Zero-point correction 0.082632 Eh
Thermal correction to Energy 0.089721 Eh
Thermal correction to Enthalpy 0.090666 Eh
Thermal correction to Gibbs Free Energy 0.050182 Eh
Sum of electronic and zero-point Energies -870.656986 Eh
Sum of electronic and thermal Energies -870.649897 Eh
Sum of electronic and thermal Enthalpies -870.648953 Eh
Sum of electronic and thermal Free Energies -870.689437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6263 -0.0558 0.0001 3.6267

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6579 -54.8102 -64.5410 -3.4655 -0.0003 -0.0007

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