GENERAL INFO

Title: 000069656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -266.328474592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1531 0.9413 -1.0318 4.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6190 -36.2942 -35.8348 4.2585 1.7063 -1.8869

JOB |

Energies

Energy Value Units
SCF Done: -266.328469855 Eh
Zero-point correction 0.117282 Eh
Thermal correction to Energy 0.124647 Eh
Thermal correction to Enthalpy 0.125591 Eh
Thermal correction to Gibbs Free Energy 0.085788 Eh
Sum of electronic and zero-point Energies -266.211188 Eh
Sum of electronic and thermal Energies -266.203823 Eh
Sum of electronic and thermal Enthalpies -266.202879 Eh
Sum of electronic and thermal Free Energies -266.242682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1318 1.1896 -0.8439 4.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9305 -36.2593 -36.3394 4.7691 2.0468 -2.0365

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