GENERAL INFO

Title: 000279038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12ClN5
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: -1197.21943125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2340 1.3476 -1.3671 2.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9681 -114.5388 -112.8612 -4.0931 7.4556 -1.1048

JOB |

Energies

Energy Value Units
SCF Done: -1197.21941942 Eh
Zero-point correction 0.224368 Eh
Thermal correction to Energy 0.241211 Eh
Thermal correction to Enthalpy 0.242155 Eh
Thermal correction to Gibbs Free Energy 0.178150 Eh
Sum of electronic and zero-point Energies -1196.995052 Eh
Sum of electronic and thermal Energies -1196.978209 Eh
Sum of electronic and thermal Enthalpies -1196.977264 Eh
Sum of electronic and thermal Free Energies -1197.041269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5630 1.4514 0.0035 2.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5140 -107.2406 -115.0211 11.5411 0.0678 0.0004

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