GENERAL INFO

Title: 000269794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H3ClN6
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: -942.017400998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3586 -7.2274 -0.0006 7.9696

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7116 -60.8150 -70.1519 0.6553 0.0009 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -942.017346253 Eh
Zero-point correction 0.085199 Eh
Thermal correction to Energy 0.093616 Eh
Thermal correction to Enthalpy 0.094560 Eh
Thermal correction to Gibbs Free Energy 0.051368 Eh
Sum of electronic and zero-point Energies -941.932147 Eh
Sum of electronic and thermal Energies -941.923730 Eh
Sum of electronic and thermal Enthalpies -941.922786 Eh
Sum of electronic and thermal Free Energies -941.965978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1823 7.6651 0.0006 7.9697

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1353 -61.5153 -70.1516 5.7188 -0.0005 0.0007

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