GENERAL INFO

Title: 000298798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N4O2
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: -986.171464267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1186 2.8823 -1.7347 3.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2579 -131.7621 -122.7057 1.3645 -7.1996 -4.2889

JOB |

Energies

Energy Value Units
SCF Done: -986.171493804 Eh
Zero-point correction 0.270192 Eh
Thermal correction to Energy 0.289097 Eh
Thermal correction to Enthalpy 0.290041 Eh
Thermal correction to Gibbs Free Energy 0.219695 Eh
Sum of electronic and zero-point Energies -985.901302 Eh
Sum of electronic and thermal Energies -985.882397 Eh
Sum of electronic and thermal Enthalpies -985.881453 Eh
Sum of electronic and thermal Free Energies -985.951799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9855 -2.8581 -1.9219 3.9755

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4927 -132.0207 -122.7896 -0.0001 6.5535 3.6813

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