GENERAL INFO

Title: 000078947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51770
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: -266.338907154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8071 0.2481 0.3863 4.8290

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5920 -36.2953 -34.7497 4.6387 1.3013 -1.3806

JOB |

Energies

Energy Value Units
SCF Done: -266.338922516 Eh
Zero-point correction 0.116862 Eh
Thermal correction to Energy 0.124672 Eh
Thermal correction to Enthalpy 0.125616 Eh
Thermal correction to Gibbs Free Energy 0.085308 Eh
Sum of electronic and zero-point Energies -266.222061 Eh
Sum of electronic and thermal Energies -266.214251 Eh
Sum of electronic and thermal Enthalpies -266.213307 Eh
Sum of electronic and thermal Free Energies -266.253614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7923 0.5421 -0.2425 4.8290

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6061 -36.6652 -34.9656 -5.1718 1.5899 1.4797

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