GENERAL INFO

Title: 000287752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180820
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: -1061.31053080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6382 5.8270 -0.6948 8.1379

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.4687 -119.2883 -135.0569 -1.1756 0.5515 2.2453

JOB |

Energies

Energy Value Units
SCF Done: -1061.31053350 Eh
Zero-point correction 0.274481 Eh
Thermal correction to Energy 0.295247 Eh
Thermal correction to Enthalpy 0.296191 Eh
Thermal correction to Gibbs Free Energy 0.220908 Eh
Sum of electronic and zero-point Energies -1061.036053 Eh
Sum of electronic and thermal Energies -1061.015287 Eh
Sum of electronic and thermal Enthalpies -1061.014343 Eh
Sum of electronic and thermal Free Energies -1061.089625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6918 5.7941 -0.5092 8.1380

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.8074 -119.6585 -134.7980 -2.3098 0.6853 2.3524

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