GENERAL INFO

Title: 000257671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11ClN4O2
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: -1292.22626800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9341 -0.4396 -0.3569 5.9610

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0212 -118.9061 -117.5995 1.1008 -2.0812 -0.3775

JOB |

Energies

Energy Value Units
SCF Done: -1292.22627395 Eh
Zero-point correction 0.219641 Eh
Thermal correction to Energy 0.236336 Eh
Thermal correction to Enthalpy 0.237280 Eh
Thermal correction to Gibbs Free Energy 0.172715 Eh
Sum of electronic and zero-point Energies -1292.006633 Eh
Sum of electronic and thermal Energies -1291.989938 Eh
Sum of electronic and thermal Enthalpies -1291.988994 Eh
Sum of electronic and thermal Free Energies -1292.053559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9199 -0.5288 0.4579 5.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3800 -118.9889 -117.5429 -0.9512 -2.2388 0.3861

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