GENERAL INFO

Title: 000088022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56767
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: -266.338030543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8000 -0.8259 -0.4154 4.8882

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9046 -35.2035 -36.2356 -0.1978 -1.3842 -2.5444

JOB |

Energies

Energy Value Units
SCF Done: -266.338014079 Eh
Zero-point correction 0.115793 Eh
Thermal correction to Energy 0.123457 Eh
Thermal correction to Enthalpy 0.124401 Eh
Thermal correction to Gibbs Free Energy 0.085119 Eh
Sum of electronic and zero-point Energies -266.222221 Eh
Sum of electronic and thermal Energies -266.214557 Eh
Sum of electronic and thermal Enthalpies -266.213613 Eh
Sum of electronic and thermal Free Energies -266.252895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7838 0.9685 -0.2676 4.8882

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5490 -36.1572 -35.3831 -0.9084 1.4065 2.6233

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