GENERAL INFO

Title: 000219744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128657
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: -795.751047608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6029 -3.1455 0.6386 11.0781

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2955 -84.3173 -107.0265 3.6115 0.8598 -0.2144

JOB |

Energies

Energy Value Units
SCF Done: -795.751042937 Eh
Zero-point correction 0.228649 Eh
Thermal correction to Energy 0.244434 Eh
Thermal correction to Enthalpy 0.245378 Eh
Thermal correction to Gibbs Free Energy 0.184177 Eh
Sum of electronic and zero-point Energies -795.522394 Eh
Sum of electronic and thermal Energies -795.506609 Eh
Sum of electronic and thermal Enthalpies -795.505665 Eh
Sum of electronic and thermal Free Energies -795.566866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6151 -3.1064 -0.6276 11.0781

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1220 -84.1545 -107.0551 -4.0077 1.1574 -0.0157

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