GENERAL INFO

Title: 000124159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90952
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: -266.277592963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9945 -0.6463 0.0381 2.0969

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6858 -37.6734 -32.8166 -1.4216 1.7254 0.0897

JOB |

Energies

Energy Value Units
SCF Done: -266.277586534 Eh
Zero-point correction 0.117047 Eh
Thermal correction to Energy 0.125198 Eh
Thermal correction to Enthalpy 0.126142 Eh
Thermal correction to Gibbs Free Energy 0.083712 Eh
Sum of electronic and zero-point Energies -266.160539 Eh
Sum of electronic and thermal Energies -266.152389 Eh
Sum of electronic and thermal Enthalpies -266.151445 Eh
Sum of electronic and thermal Free Energies -266.193875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0028 -0.6216 -0.0002 2.0970

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6755 -37.5191 -33.1078 1.2740 1.8787 -0.7318

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