GENERAL INFO

Title: 000287751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N4O3
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: -1061.30828223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2363 9.0723 -2.7341 9.7356

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1324 -130.5620 -132.4970 16.8210 -5.1827 -3.7291

JOB |

Energies

Energy Value Units
SCF Done: -1061.30826420 Eh
Zero-point correction 0.274444 Eh
Thermal correction to Energy 0.295235 Eh
Thermal correction to Enthalpy 0.296180 Eh
Thermal correction to Gibbs Free Energy 0.220697 Eh
Sum of electronic and zero-point Energies -1061.033820 Eh
Sum of electronic and thermal Energies -1061.013029 Eh
Sum of electronic and thermal Enthalpies -1061.012085 Eh
Sum of electronic and thermal Free Energies -1061.087567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2434 9.4613 -0.4816 9.7356

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9995 -126.9465 -134.8048 -17.1999 0.4113 3.2666

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