GENERAL INFO

Title: 000154817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -513.053121622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3602 2.2596 1.6097 3.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4566 -71.1965 -67.3755 11.1264 5.4747 -2.0045

JOB |

Energies

Energy Value Units
SCF Done: -513.053131288 Eh
Zero-point correction 0.184208 Eh
Thermal correction to Energy 0.195773 Eh
Thermal correction to Enthalpy 0.196717 Eh
Thermal correction to Gibbs Free Energy 0.144461 Eh
Sum of electronic and zero-point Energies -512.868924 Eh
Sum of electronic and thermal Energies -512.857358 Eh
Sum of electronic and thermal Enthalpies -512.856414 Eh
Sum of electronic and thermal Free Energies -512.908670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4063 2.6964 0.5470 3.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1527 -72.7714 -66.2735 12.3663 -0.3186 1.6266

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