GENERAL INFO

Title: 000253368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12ClN5
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: -1235.30249949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9334 -1.2491 -0.0326 2.3021

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4801 -107.7472 -121.2958 8.0345 0.2005 0.5511

JOB |

Energies

Energy Value Units
SCF Done: -1235.30249335 Eh
Zero-point correction 0.233163 Eh
Thermal correction to Energy 0.249930 Eh
Thermal correction to Enthalpy 0.250874 Eh
Thermal correction to Gibbs Free Energy 0.187292 Eh
Sum of electronic and zero-point Energies -1235.069331 Eh
Sum of electronic and thermal Energies -1235.052563 Eh
Sum of electronic and thermal Enthalpies -1235.051619 Eh
Sum of electronic and thermal Free Energies -1235.115202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9432 -1.2343 0.0032 2.3021

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1616 -107.4929 -121.3166 7.3373 -0.0214 -0.0616

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