GENERAL INFO

Title: 000256536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N4O
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: -795.768127443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0497 3.7967 -2.6579 12.9103

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6523 -94.5364 -98.5094 10.8477 -0.9851 -1.5285

JOB |

Energies

Energy Value Units
SCF Done: -795.768126758 Eh
Zero-point correction 0.231661 Eh
Thermal correction to Energy 0.246065 Eh
Thermal correction to Enthalpy 0.247009 Eh
Thermal correction to Gibbs Free Energy 0.188781 Eh
Sum of electronic and zero-point Energies -795.536466 Eh
Sum of electronic and thermal Energies -795.522062 Eh
Sum of electronic and thermal Enthalpies -795.521118 Eh
Sum of electronic and thermal Free Energies -795.579346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8510 4.2122 -2.9133 12.9103

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7628 -95.7744 -98.8689 13.1177 -2.6747 -0.9731

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