GENERAL INFO

Title: 000010841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 3
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: -628.500052738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.6173 0.0005 0.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5472 -74.5777 -95.3700 -0.0008 -2.5545 0.0067

JOB |

Energies

Energy Value Units
SCF Done: -628.500052018 Eh
Zero-point correction 0.226139 Eh
Thermal correction to Energy 0.240215 Eh
Thermal correction to Enthalpy 0.241159 Eh
Thermal correction to Gibbs Free Energy 0.185412 Eh
Sum of electronic and zero-point Energies -628.273913 Eh
Sum of electronic and thermal Energies -628.259837 Eh
Sum of electronic and thermal Enthalpies -628.258893 Eh
Sum of electronic and thermal Free Energies -628.314640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.6173 0.0003 0.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5177 -74.6152 -95.3994 -0.0005 2.2879 -0.0020

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