GENERAL INFO

Title: 000123366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91405
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: -266.341514345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5049 -2.0068 1.4061 4.2766

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3720 -33.6450 -35.3329 0.5575 -0.7799 0.4061

JOB |

Energies

Energy Value Units
SCF Done: -266.341512942 Eh
Zero-point correction 0.116927 Eh
Thermal correction to Energy 0.124325 Eh
Thermal correction to Enthalpy 0.125269 Eh
Thermal correction to Gibbs Free Energy 0.086015 Eh
Sum of electronic and zero-point Energies -266.224586 Eh
Sum of electronic and thermal Energies -266.217188 Eh
Sum of electronic and thermal Enthalpies -266.216244 Eh
Sum of electronic and thermal Free Energies -266.255497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6004 -1.9021 1.3068 4.2765

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3604 -33.6591 -35.4435 0.6245 -1.1115 0.4404

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