GENERAL INFO

Title: 000256689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClN4O2
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: -1368.35879676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8403 1.1651 2.7063 4.8404

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2004 -116.1293 -132.1117 18.6467 9.6691 3.5253

JOB |

Energies

Energy Value Units
SCF Done: -1368.35882587 Eh
Zero-point correction 0.230919 Eh
Thermal correction to Energy 0.248994 Eh
Thermal correction to Enthalpy 0.249938 Eh
Thermal correction to Gibbs Free Energy 0.180318 Eh
Sum of electronic and zero-point Energies -1368.127907 Eh
Sum of electronic and thermal Energies -1368.109832 Eh
Sum of electronic and thermal Enthalpies -1368.108888 Eh
Sum of electronic and thermal Free Energies -1368.178508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9619 1.5734 2.2931 4.8405

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4831 -113.2060 -132.3569 17.8518 4.0300 0.5540

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