GENERAL INFO

Title: 000153167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -379.492827488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7774 -0.7080 0.2417 4.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5826 -43.8803 -47.4547 0.5966 0.0765 -0.3505

JOB |

Energies

Energy Value Units
SCF Done: -379.492831534 Eh
Zero-point correction 0.128723 Eh
Thermal correction to Energy 0.135887 Eh
Thermal correction to Enthalpy 0.136831 Eh
Thermal correction to Gibbs Free Energy 0.097289 Eh
Sum of electronic and zero-point Energies -379.364108 Eh
Sum of electronic and thermal Energies -379.356944 Eh
Sum of electronic and thermal Enthalpies -379.356000 Eh
Sum of electronic and thermal Free Energies -379.395543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7809 -0.6721 0.2724 4.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7875 -43.9594 -47.4707 0.4072 0.2115 -0.2882

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