GENERAL INFO

Title: 000093083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59531
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: -266.326508262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6614 -2.4601 1.6446 4.7077

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5483 -35.3132 -38.1735 3.9412 -0.5297 0.4953

JOB |

Energies

Energy Value Units
SCF Done: -266.326510531 Eh
Zero-point correction 0.116514 Eh
Thermal correction to Energy 0.123947 Eh
Thermal correction to Enthalpy 0.124892 Eh
Thermal correction to Gibbs Free Energy 0.085454 Eh
Sum of electronic and zero-point Energies -266.209997 Eh
Sum of electronic and thermal Energies -266.202563 Eh
Sum of electronic and thermal Enthalpies -266.201619 Eh
Sum of electronic and thermal Free Energies -266.241057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3717 3.7754 1.5112 4.7077

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0749 -39.9356 -38.1656 5.1164 0.4040 -0.6802

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