GENERAL INFO

Title: 000019193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13029
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: -358.490376650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1733 0.0000 -0.0008 1.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2801 -48.8955 -47.1597 0.0000 0.3283 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -358.490376663 Eh
Zero-point correction 0.118349 Eh
Thermal correction to Energy 0.125572 Eh
Thermal correction to Enthalpy 0.126516 Eh
Thermal correction to Gibbs Free Energy 0.086132 Eh
Sum of electronic and zero-point Energies -358.372028 Eh
Sum of electronic and thermal Energies -358.364805 Eh
Sum of electronic and thermal Enthalpies -358.363861 Eh
Sum of electronic and thermal Free Energies -358.404244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1733 0.0000 -0.0071 1.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5567 -48.8955 -47.1630 0.0000 0.3135 -0.0001

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