GENERAL INFO

Title: 000223728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131591
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: -1235.28932038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7337 3.3765 -0.0696 5.0345

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4757 -131.8993 -111.9633 2.9260 -0.0267 0.4100

JOB |

Energies

Energy Value Units
SCF Done: -1235.28931726 Eh
Zero-point correction 0.233674 Eh
Thermal correction to Energy 0.249335 Eh
Thermal correction to Enthalpy 0.250279 Eh
Thermal correction to Gibbs Free Energy 0.188715 Eh
Sum of electronic and zero-point Energies -1235.055643 Eh
Sum of electronic and thermal Energies -1235.039982 Eh
Sum of electronic and thermal Enthalpies -1235.039038 Eh
Sum of electronic and thermal Free Energies -1235.100603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9154 -3.1646 0.0006 5.0344

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1874 -130.1777 -111.9547 3.0936 -0.0232 -0.0173

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