GENERAL INFO

Title: 000219399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128914
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: -341.482456573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6974 2.2187 0.0001 2.7935

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0309 -43.2123 -42.3058 -1.1137 0.0006 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -341.482465972 Eh
Zero-point correction 0.121534 Eh
Thermal correction to Energy 0.130096 Eh
Thermal correction to Enthalpy 0.131040 Eh
Thermal correction to Gibbs Free Energy 0.088519 Eh
Sum of electronic and zero-point Energies -341.360932 Eh
Sum of electronic and thermal Energies -341.352370 Eh
Sum of electronic and thermal Enthalpies -341.351426 Eh
Sum of electronic and thermal Free Energies -341.393947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5727 -2.3088 0.0001 2.7935

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9668 -43.8767 -42.3060 -1.3789 -0.0005 0.0002

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