GENERAL INFO

Title: 000272626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8N2O
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: -341.504667775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3958 -4.3858 0.4212 4.4237

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9375 -40.9064 -42.3873 -7.1676 3.6159 -0.9992

JOB |

Energies

Energy Value Units
SCF Done: -341.504668395 Eh
Zero-point correction 0.123107 Eh
Thermal correction to Energy 0.130852 Eh
Thermal correction to Enthalpy 0.131797 Eh
Thermal correction to Gibbs Free Energy 0.090631 Eh
Sum of electronic and zero-point Energies -341.381562 Eh
Sum of electronic and thermal Energies -341.373816 Eh
Sum of electronic and thermal Enthalpies -341.372872 Eh
Sum of electronic and thermal Free Energies -341.414038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2022 -4.3933 0.4762 4.4237

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1839 -41.9475 -42.5655 -6.9320 3.5760 -0.5366

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