GENERAL INFO

Title: 000220905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3
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: -628.512906237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6194 0.0000 0.0049 0.6194

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6194 -90.7858 -84.5130 -0.0005 0.0230 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -628.512906238 Eh
Zero-point correction 0.224948 Eh
Thermal correction to Energy 0.238988 Eh
Thermal correction to Enthalpy 0.239933 Eh
Thermal correction to Gibbs Free Energy 0.182738 Eh
Sum of electronic and zero-point Energies -628.287958 Eh
Sum of electronic and thermal Energies -628.273918 Eh
Sum of electronic and thermal Enthalpies -628.272974 Eh
Sum of electronic and thermal Free Energies -628.330168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6194 0.0000 0.0049 0.6194

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5559 -90.7858 -84.5130 0.0000 0.0229 0.0013

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