GENERAL INFO

Title: 000278868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7ClN4
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: -1177.58755537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6137 0.5929 -0.0002 3.6621

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4287 -110.2456 -113.0713 -12.0377 0.0003 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1177.58755731 Eh
Zero-point correction 0.172700 Eh
Thermal correction to Energy 0.185363 Eh
Thermal correction to Enthalpy 0.186308 Eh
Thermal correction to Gibbs Free Energy 0.133073 Eh
Sum of electronic and zero-point Energies -1177.414857 Eh
Sum of electronic and thermal Energies -1177.402194 Eh
Sum of electronic and thermal Enthalpies -1177.401250 Eh
Sum of electronic and thermal Free Energies -1177.454484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5890 -0.7279 0.0002 3.6621

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3000 -109.4110 -113.0715 12.6155 -0.0001 -0.0002

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