GENERAL INFO

Title: 000250219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClN4
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: -1026.55282329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6492 -1.3979 -0.0717 1.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9151 -80.2604 -87.9611 -1.0918 3.6405 4.0307

JOB |

Energies

Energy Value Units
SCF Done: -1026.55280820 Eh
Zero-point correction 0.172635 Eh
Thermal correction to Energy 0.185043 Eh
Thermal correction to Enthalpy 0.185988 Eh
Thermal correction to Gibbs Free Energy 0.133248 Eh
Sum of electronic and zero-point Energies -1026.380174 Eh
Sum of electronic and thermal Energies -1026.367765 Eh
Sum of electronic and thermal Enthalpies -1026.366821 Eh
Sum of electronic and thermal Free Energies -1026.419560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6877 1.3719 -0.1601 1.5429

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3443 -79.2069 -89.0747 0.6866 -3.6255 2.7034

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