GENERAL INFO

Title: 000241316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N4O
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: -873.024060047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -6.3854 -0.0328 6.3855

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0541 -100.6402 -124.6916 -0.0006 0.0092 0.1293

JOB |

Energies

Energy Value Units
SCF Done: -873.024060081 Eh
Zero-point correction 0.261460 Eh
Thermal correction to Energy 0.278333 Eh
Thermal correction to Enthalpy 0.279277 Eh
Thermal correction to Gibbs Free Energy 0.214675 Eh
Sum of electronic and zero-point Energies -872.762601 Eh
Sum of electronic and thermal Energies -872.745727 Eh
Sum of electronic and thermal Enthalpies -872.744783 Eh
Sum of electronic and thermal Free Energies -872.809385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -6.3855 0.0033 6.3855

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0541 -101.0505 -124.6923 0.0000 0.0062 0.0036

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