GENERAL INFO

Title: 000192917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -513.634519082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4925 -0.0268 0.0011 2.4926

Quadrupole moment

XX YY ZZ XY XZ YZ
11.8409 -45.8694 -62.1372 0.2776 0.0041 0.0848

JOB |

Energies

Energy Value Units
SCF Done: -513.634517419 Eh
Zero-point correction 0.209596 Eh
Thermal correction to Energy 0.221400 Eh
Thermal correction to Enthalpy 0.222344 Eh
Thermal correction to Gibbs Free Energy 0.172182 Eh
Sum of electronic and zero-point Energies -513.424921 Eh
Sum of electronic and thermal Energies -513.413118 Eh
Sum of electronic and thermal Enthalpies -513.412173 Eh
Sum of electronic and thermal Free Energies -513.462335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5375 0.0307 0.0004 0.5384

Quadrupole moment

XX YY ZZ XY XZ YZ
11.2256 -45.8702 -62.1377 -0.0058 0.0005 0.0000

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