GENERAL INFO

Title: 000230468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3O
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: -665.555627934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7776 5.2180 0.4284 5.9267

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8601 -83.4155 -95.0467 -15.5958 0.6326 -0.0548

JOB |

Energies

Energy Value Units
SCF Done: -665.555624381 Eh
Zero-point correction 0.221921 Eh
Thermal correction to Energy 0.237089 Eh
Thermal correction to Enthalpy 0.238033 Eh
Thermal correction to Gibbs Free Energy 0.177403 Eh
Sum of electronic and zero-point Energies -665.333703 Eh
Sum of electronic and thermal Energies -665.318535 Eh
Sum of electronic and thermal Enthalpies -665.317591 Eh
Sum of electronic and thermal Free Energies -665.378221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7660 5.2419 -0.0159 5.9270

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7843 -83.6428 -95.0186 -14.6338 0.1048 -0.0378

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