GENERAL INFO

Title: 000154818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97395
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: -552.306710608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7314 1.2675 -2.0108 2.9407

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5852 -77.0902 -74.3471 8.3700 -3.6020 -1.0418

JOB |

Energies

Energy Value Units
SCF Done: -552.306703486 Eh
Zero-point correction 0.212531 Eh
Thermal correction to Energy 0.225292 Eh
Thermal correction to Enthalpy 0.226236 Eh
Thermal correction to Gibbs Free Energy 0.171317 Eh
Sum of electronic and zero-point Energies -552.094173 Eh
Sum of electronic and thermal Energies -552.081412 Eh
Sum of electronic and thermal Enthalpies -552.080468 Eh
Sum of electronic and thermal Free Energies -552.135386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9781 1.5404 1.5375 2.9410

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1773 -76.5806 -74.2474 -8.4734 -0.2489 2.5028

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