GENERAL INFO

Title: 000005918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -358.513543303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6865 1.1930 0.0169 5.8103

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1747 -36.1896 -52.7663 3.9337 -0.0450 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -358.513556659 Eh
Zero-point correction 0.118758 Eh
Thermal correction to Energy 0.125955 Eh
Thermal correction to Enthalpy 0.126899 Eh
Thermal correction to Gibbs Free Energy 0.087897 Eh
Sum of electronic and zero-point Energies -358.394799 Eh
Sum of electronic and thermal Energies -358.387602 Eh
Sum of electronic and thermal Enthalpies -358.386657 Eh
Sum of electronic and thermal Free Energies -358.425660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6237 1.4605 0.0154 5.8102

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0540 -36.6023 -52.7664 4.4166 -0.0402 -0.0004

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