GENERAL INFO

Title: 000134508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74390
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: -454.749188684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9713 2.1252 -0.0157 2.3367

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7543 -55.7196 -49.2462 0.9155 -1.5249 0.3993

JOB |

Energies

Energy Value Units
SCF Done: -454.749191260 Eh
Zero-point correction 0.135127 Eh
Thermal correction to Energy 0.143522 Eh
Thermal correction to Enthalpy 0.144466 Eh
Thermal correction to Gibbs Free Energy 0.101945 Eh
Sum of electronic and zero-point Energies -454.614064 Eh
Sum of electronic and thermal Energies -454.605669 Eh
Sum of electronic and thermal Enthalpies -454.604725 Eh
Sum of electronic and thermal Free Energies -454.647246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0289 -2.0977 0.0340 2.3367

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7856 -55.7351 -49.3167 -0.6817 1.8925 0.3381

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