GENERAL INFO

Title: 000230655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11ClN4
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: -1103.87049792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4429 -1.4057 -0.3768 6.6052

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3230 -115.7675 -97.6701 -3.7180 -1.0561 -2.6782

JOB |

Energies

Energy Value Units
SCF Done: -1103.87049966 Eh
Zero-point correction 0.206648 Eh
Thermal correction to Energy 0.219611 Eh
Thermal correction to Enthalpy 0.220555 Eh
Thermal correction to Gibbs Free Energy 0.165941 Eh
Sum of electronic and zero-point Energies -1103.663852 Eh
Sum of electronic and thermal Energies -1103.650889 Eh
Sum of electronic and thermal Enthalpies -1103.649945 Eh
Sum of electronic and thermal Free Energies -1103.704558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3144 1.9188 -0.2843 6.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9271 -117.4395 -97.4190 -3.7384 0.6775 1.7542

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