GENERAL INFO

Title: 000058849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -552.314270256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5556 -1.4801 1.9089 9.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8637 -85.2350 -76.6557 1.6885 2.0483 0.7514

JOB |

Energies

Energy Value Units
SCF Done: -552.314244875 Eh
Zero-point correction 0.214304 Eh
Thermal correction to Energy 0.226083 Eh
Thermal correction to Enthalpy 0.227028 Eh
Thermal correction to Gibbs Free Energy 0.176289 Eh
Sum of electronic and zero-point Energies -552.099941 Eh
Sum of electronic and thermal Energies -552.088161 Eh
Sum of electronic and thermal Enthalpies -552.087217 Eh
Sum of electronic and thermal Free Energies -552.137956 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5581 -1.8302 1.5611 9.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9067 -85.0957 -76.7610 0.8527 2.6280 -1.4348

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