GENERAL INFO

Title: 000097497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 2
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: -304.378657821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8131 -0.4524 0.3264 7.8329

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3676 -36.9674 -44.4905 2.5571 -0.3551 -0.2175

JOB |

Energies

Energy Value Units
SCF Done: -304.378653387 Eh
Zero-point correction 0.121996 Eh
Thermal correction to Energy 0.130394 Eh
Thermal correction to Enthalpy 0.131338 Eh
Thermal correction to Gibbs Free Energy 0.088931 Eh
Sum of electronic and zero-point Energies -304.256658 Eh
Sum of electronic and thermal Energies -304.248259 Eh
Sum of electronic and thermal Enthalpies -304.247315 Eh
Sum of electronic and thermal Free Energies -304.289723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8084 0.6098 0.1124 7.8329

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0033 -37.0905 -44.4828 3.1875 -0.0564 0.1521

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