GENERAL INFO

Title: 000283963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177884
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: -986.168786266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 2.1048 0.0032 2.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2306 -120.1371 -125.0869 0.0173 -8.5630 0.0140

JOB |

Energies

Energy Value Units
SCF Done: -986.168786590 Eh
Zero-point correction 0.270305 Eh
Thermal correction to Energy 0.288896 Eh
Thermal correction to Enthalpy 0.289840 Eh
Thermal correction to Gibbs Free Energy 0.219933 Eh
Sum of electronic and zero-point Energies -985.898481 Eh
Sum of electronic and thermal Energies -985.879891 Eh
Sum of electronic and thermal Enthalpies -985.878947 Eh
Sum of electronic and thermal Free Energies -985.948854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.1048 0.0002 2.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1552 -119.8718 -125.1625 0.0018 -8.6248 -0.0006

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