GENERAL INFO

Title: 000246968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13ClN4
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: -1067.03359371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4432 -0.5888 -1.4357 6.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3973 -97.0085 -96.0564 4.7513 -2.5694 2.2218

JOB |

Energies

Energy Value Units
SCF Done: -1067.03356397 Eh
Zero-point correction 0.221628 Eh
Thermal correction to Energy 0.236097 Eh
Thermal correction to Enthalpy 0.237041 Eh
Thermal correction to Gibbs Free Energy 0.176850 Eh
Sum of electronic and zero-point Energies -1066.811936 Eh
Sum of electronic and thermal Energies -1066.797467 Eh
Sum of electronic and thermal Enthalpies -1066.796523 Eh
Sum of electronic and thermal Free Energies -1066.856714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4696 -0.7296 -1.2384 6.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9209 -96.8668 -95.6886 4.4510 -1.5126 2.0328

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