GENERAL INFO

Title: 000079350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51411
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: -454.755261606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2905 -1.5001 -0.0853 4.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8981 -59.7609 -51.8610 9.5983 0.5049 -0.5318

JOB |

Energies

Energy Value Units
SCF Done: -454.755261047 Eh
Zero-point correction 0.134082 Eh
Thermal correction to Energy 0.142980 Eh
Thermal correction to Enthalpy 0.143925 Eh
Thermal correction to Gibbs Free Energy 0.099818 Eh
Sum of electronic and zero-point Energies -454.621179 Eh
Sum of electronic and thermal Energies -454.612281 Eh
Sum of electronic and thermal Enthalpies -454.611336 Eh
Sum of electronic and thermal Free Energies -454.655443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4197 -0.9993 0.3625 4.5457

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9646 -61.8173 -51.8900 -7.9381 0.2050 0.2927

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