GENERAL INFO

Title: 000268090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164683
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: -1235.29880435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9822 0.6590 1.0434 9.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0289 -110.5726 -121.3553 -12.2712 -14.2472 -5.0599

JOB |

Energies

Energy Value Units
SCF Done: -1235.29880861 Eh
Zero-point correction 0.233643 Eh
Thermal correction to Energy 0.250050 Eh
Thermal correction to Enthalpy 0.250994 Eh
Thermal correction to Gibbs Free Energy 0.186686 Eh
Sum of electronic and zero-point Energies -1235.065165 Eh
Sum of electronic and thermal Energies -1235.048759 Eh
Sum of electronic and thermal Enthalpies -1235.047815 Eh
Sum of electronic and thermal Free Energies -1235.112122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0038 1.0620 0.0552 9.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8078 -120.7655 -110.2671 -17.8074 0.1713 -4.3678

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