GENERAL INFO

Title: 000020335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -304.795906439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.9984 0.0007 0.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.7277 -29.2517 -41.8803 0.0001 0.0015 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -304.795906438 Eh
Zero-point correction 0.138051 Eh
Thermal correction to Energy 0.145318 Eh
Thermal correction to Enthalpy 0.146262 Eh
Thermal correction to Gibbs Free Energy 0.106422 Eh
Sum of electronic and zero-point Energies -304.657855 Eh
Sum of electronic and thermal Energies -304.650588 Eh
Sum of electronic and thermal Enthalpies -304.649644 Eh
Sum of electronic and thermal Free Energies -304.689485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.7331 0.0000 0.7331

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.7277 -29.3473 -41.8803 0.0000 -0.0015 -0.0004

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