GENERAL INFO

Title: 000287056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N2O2
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: -453.483670846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2049 -0.8964 -0.0022 6.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8738 -65.8882 -53.0100 1.1813 -0.0017 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -453.483670801 Eh
Zero-point correction 0.110575 Eh
Thermal correction to Energy 0.118487 Eh
Thermal correction to Enthalpy 0.119431 Eh
Thermal correction to Gibbs Free Energy 0.078031 Eh
Sum of electronic and zero-point Energies -453.373096 Eh
Sum of electronic and thermal Energies -453.365184 Eh
Sum of electronic and thermal Enthalpies -453.364240 Eh
Sum of electronic and thermal Free Energies -453.405640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2086 -0.8703 -0.0022 6.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6958 -65.9097 -53.0100 0.9962 -0.0021 -0.0023

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