GENERAL INFO

Title: 000055905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 4 O 2
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: -1024.36728568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9333 -1.0997 4.4467 6.0377

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9473 -121.6063 -133.4127 8.6504 -15.0815 -8.6117

JOB |

Energies

Energy Value Units
SCF Done: -1024.36727273 Eh
Zero-point correction 0.279173 Eh
Thermal correction to Energy 0.298360 Eh
Thermal correction to Enthalpy 0.299304 Eh
Thermal correction to Gibbs Free Energy 0.229822 Eh
Sum of electronic and zero-point Energies -1024.088100 Eh
Sum of electronic and thermal Energies -1024.068913 Eh
Sum of electronic and thermal Enthalpies -1024.067968 Eh
Sum of electronic and thermal Free Energies -1024.137450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0014 2.7785 -3.5670 6.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8128 -117.2753 -138.0734 -14.0167 7.7808 -1.4048

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