GENERAL INFO

Title: 000137694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70801
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: -304.361112645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3693 -0.0015 -2.3274 4.0950

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6105 -41.2182 -42.2081 0.0023 3.8088 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -304.361060580 Eh
Zero-point correction 0.126228 Eh
Thermal correction to Energy 0.131419 Eh
Thermal correction to Enthalpy 0.132363 Eh
Thermal correction to Gibbs Free Energy 0.097665 Eh
Sum of electronic and zero-point Energies -304.234833 Eh
Sum of electronic and thermal Energies -304.229642 Eh
Sum of electronic and thermal Enthalpies -304.228698 Eh
Sum of electronic and thermal Free Energies -304.263395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0888 -0.0001 2.6888 4.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1896 -41.2185 -43.2676 0.0000 -4.3928 0.0000

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