GENERAL INFO

Title: 000269735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174243
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: -628.464623968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9913 -0.2786 -0.2013 1.0492

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4716 -89.5796 -90.9315 -4.1529 1.4200 -0.5168

JOB |

Energies

Energy Value Units
SCF Done: -628.464639889 Eh
Zero-point correction 0.227334 Eh
Thermal correction to Energy 0.239698 Eh
Thermal correction to Enthalpy 0.240643 Eh
Thermal correction to Gibbs Free Energy 0.188271 Eh
Sum of electronic and zero-point Energies -628.237305 Eh
Sum of electronic and thermal Energies -628.224942 Eh
Sum of electronic and thermal Enthalpies -628.223997 Eh
Sum of electronic and thermal Free Energies -628.276368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9999 0.2339 0.2151 1.0491

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6034 -89.1794 -90.9318 4.8485 -1.5013 -0.5870

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