GENERAL INFO

Title: 000061237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44960
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: -266.315952736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9859 0.9938 1.7544 4.4668

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0705 -33.6478 -38.3922 -1.2358 -1.4161 0.0483

JOB |

Energies

Energy Value Units
SCF Done: -266.315946801 Eh
Zero-point correction 0.116133 Eh
Thermal correction to Energy 0.123383 Eh
Thermal correction to Enthalpy 0.124328 Eh
Thermal correction to Gibbs Free Energy 0.085269 Eh
Sum of electronic and zero-point Energies -266.199814 Eh
Sum of electronic and thermal Energies -266.192563 Eh
Sum of electronic and thermal Enthalpies -266.191619 Eh
Sum of electronic and thermal Free Energies -266.230677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0153 -1.0299 1.6642 4.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5960 -33.6936 -38.3834 -1.5913 1.6550 -0.1525

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