GENERAL INFO

Title: 000068964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42931
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: -266.309697257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.2613 -37.6806 -37.4565 -3.0900 0.0012 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -266.309697384 Eh
Zero-point correction 0.114642 Eh
Thermal correction to Energy 0.122205 Eh
Thermal correction to Enthalpy 0.123149 Eh
Thermal correction to Gibbs Free Energy 0.083399 Eh
Sum of electronic and zero-point Energies -266.195056 Eh
Sum of electronic and thermal Energies -266.187492 Eh
Sum of electronic and thermal Enthalpies -266.186548 Eh
Sum of electronic and thermal Free Energies -266.226298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.2718 -37.6701 -37.4565 3.1111 -0.0012 0.0003

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