GENERAL INFO

Title: 000079826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -453.511983727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3728 1.3982 -0.0001 1.4470

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0905 -39.0617 -52.9598 11.9065 0.0004 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -453.511967522 Eh
Zero-point correction 0.110134 Eh
Thermal correction to Energy 0.118621 Eh
Thermal correction to Enthalpy 0.119566 Eh
Thermal correction to Gibbs Free Energy 0.077020 Eh
Sum of electronic and zero-point Energies -453.401834 Eh
Sum of electronic and thermal Energies -453.393346 Eh
Sum of electronic and thermal Enthalpies -453.392402 Eh
Sum of electronic and thermal Free Energies -453.434947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2762 -1.4204 0.0001 1.4470

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3253 -40.8466 -52.9594 -14.0774 -0.0004 0.0009

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