GENERAL INFO

Title: 000279026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11ClN6O2
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: -1401.51799688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4263 -0.9700 0.1574 8.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8607 -126.9948 -128.3283 -3.4483 -0.1280 -0.0720

JOB |

Energies

Energy Value Units
SCF Done: -1401.51801370 Eh
Zero-point correction 0.225493 Eh
Thermal correction to Energy 0.245007 Eh
Thermal correction to Enthalpy 0.245951 Eh
Thermal correction to Gibbs Free Energy 0.174920 Eh
Sum of electronic and zero-point Energies -1401.292521 Eh
Sum of electronic and thermal Energies -1401.273007 Eh
Sum of electronic and thermal Enthalpies -1401.272063 Eh
Sum of electronic and thermal Free Energies -1401.343094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4566 -0.6763 0.0109 8.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6298 -127.0003 -128.3261 -5.3114 0.1121 -0.0100

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