GENERAL INFO

Title: 000272231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11ClN4
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: -1141.96106122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6917 -3.6370 -0.0559 4.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4696 -90.2460 -110.1920 12.8096 0.1458 0.3703

JOB |

Energies

Energy Value Units
SCF Done: -1141.96106514 Eh
Zero-point correction 0.212607 Eh
Thermal correction to Energy 0.226784 Eh
Thermal correction to Enthalpy 0.227728 Eh
Thermal correction to Gibbs Free Energy 0.170748 Eh
Sum of electronic and zero-point Energies -1141.748458 Eh
Sum of electronic and thermal Energies -1141.734281 Eh
Sum of electronic and thermal Enthalpies -1141.733337 Eh
Sum of electronic and thermal Free Energies -1141.790317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7284 3.6100 0.0115 4.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8390 -90.8581 -110.1984 14.6673 0.0525 0.0382

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