GENERAL INFO

Title: 000269793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N4O2
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: -908.925599145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6196 -4.1444 -1.4597 4.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6232 -122.2548 -119.8838 -1.7424 -4.2195 -1.6686

JOB |

Energies

Energy Value Units
SCF Done: -908.925597982 Eh
Zero-point correction 0.239181 Eh
Thermal correction to Energy 0.256130 Eh
Thermal correction to Enthalpy 0.257075 Eh
Thermal correction to Gibbs Free Energy 0.193291 Eh
Sum of electronic and zero-point Energies -908.686417 Eh
Sum of electronic and thermal Energies -908.669468 Eh
Sum of electronic and thermal Enthalpies -908.668523 Eh
Sum of electronic and thermal Free Energies -908.732307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6202 4.3452 0.6500 4.6828

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6735 -122.6686 -119.6455 2.4516 3.5086 -2.1370

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