GENERAL INFO

Title: 000035308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 4
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: -644.527653735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5394 0.6452 -0.8506 2.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7958 -89.7959 -82.0735 3.6056 -0.4202 -0.4966

JOB |

Energies

Energy Value Units
SCF Done: -644.527634154 Eh
Zero-point correction 0.214727 Eh
Thermal correction to Energy 0.227938 Eh
Thermal correction to Enthalpy 0.228883 Eh
Thermal correction to Gibbs Free Energy 0.171711 Eh
Sum of electronic and zero-point Energies -644.312907 Eh
Sum of electronic and thermal Energies -644.299696 Eh
Sum of electronic and thermal Enthalpies -644.298752 Eh
Sum of electronic and thermal Free Energies -644.355923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5900 0.6437 -0.6815 2.7544

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6276 -89.7325 -82.0938 3.6314 0.0500 -0.8975

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