GENERAL INFO

Title: 000020679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 2 O 1
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: -341.412767976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7299 -4.1712 0.5516 4.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0613 -43.9586 -40.3574 -7.0535 0.5235 -0.6173

JOB |

Energies

Energy Value Units
SCF Done: -341.412760391 Eh
Zero-point correction 0.119204 Eh
Thermal correction to Energy 0.127535 Eh
Thermal correction to Enthalpy 0.128479 Eh
Thermal correction to Gibbs Free Energy 0.085781 Eh
Sum of electronic and zero-point Energies -341.293557 Eh
Sum of electronic and thermal Energies -341.285226 Eh
Sum of electronic and thermal Enthalpies -341.284282 Eh
Sum of electronic and thermal Free Energies -341.326979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6107 4.2469 0.2572 4.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3869 -44.5804 -40.7575 6.7655 0.8327 -1.6407

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