GENERAL INFO

Title: 000233784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138509
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: -1235.29288719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8848 2.9366 -4.2699 7.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6779 -106.5904 -118.4926 -7.7057 25.7129 -6.2945

JOB |

Energies

Energy Value Units
SCF Done: -1235.29287575 Eh
Zero-point correction 0.234407 Eh
Thermal correction to Energy 0.250560 Eh
Thermal correction to Enthalpy 0.251504 Eh
Thermal correction to Gibbs Free Energy 0.188519 Eh
Sum of electronic and zero-point Energies -1235.058469 Eh
Sum of electronic and thermal Energies -1235.042316 Eh
Sum of electronic and thermal Enthalpies -1235.041372 Eh
Sum of electronic and thermal Free Energies -1235.104357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0236 5.0251 0.4740 7.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3419 -106.9872 -116.4867 25.9436 10.1954 -2.6973

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