GENERAL INFO

Title: 000219742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClN4O
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: -1215.87922653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7975 -2.3817 -2.9537 4.1985

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2906 -97.8347 -113.2317 6.1694 -1.3397 -1.0729

JOB |

Energies

Energy Value Units
SCF Done: -1215.87921556 Eh
Zero-point correction 0.190168 Eh
Thermal correction to Energy 0.206638 Eh
Thermal correction to Enthalpy 0.207582 Eh
Thermal correction to Gibbs Free Energy 0.143417 Eh
Sum of electronic and zero-point Energies -1215.689048 Eh
Sum of electronic and thermal Energies -1215.672578 Eh
Sum of electronic and thermal Enthalpies -1215.671634 Eh
Sum of electronic and thermal Free Energies -1215.735799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7948 0.9993 -3.6618 4.1986

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8945 -98.5468 -112.1546 3.7567 -3.2270 -3.9775

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