GENERAL INFO

Title: 000109009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 2 O 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: -454.693398112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2956 2.1566 -0.0002 2.5158

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8760 -66.5557 -51.7212 10.1488 -0.0011 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -454.693377989 Eh
Zero-point correction 0.130354 Eh
Thermal correction to Energy 0.139948 Eh
Thermal correction to Enthalpy 0.140892 Eh
Thermal correction to Gibbs Free Energy 0.095186 Eh
Sum of electronic and zero-point Energies -454.563024 Eh
Sum of electronic and thermal Energies -454.553430 Eh
Sum of electronic and thermal Enthalpies -454.552486 Eh
Sum of electronic and thermal Free Energies -454.598192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9988 -2.3090 -0.0002 2.5157

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8785 -69.0757 -51.7213 6.7427 0.0015 -0.0018

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