GENERAL INFO

Title: 000014300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 N 2 O 3
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: -527.336708977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9376 0.0000 0.0133 1.9377

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7412 -49.2761 -56.8173 0.0000 -0.0272 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -527.336708978 Eh
Zero-point correction 0.091918 Eh
Thermal correction to Energy 0.099701 Eh
Thermal correction to Enthalpy 0.100645 Eh
Thermal correction to Gibbs Free Energy 0.058830 Eh
Sum of electronic and zero-point Energies -527.244791 Eh
Sum of electronic and thermal Energies -527.237008 Eh
Sum of electronic and thermal Enthalpies -527.236064 Eh
Sum of electronic and thermal Free Energies -527.277879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9377 0.0000 0.0133 1.9377

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6741 -49.2762 -56.8173 0.0000 0.0263 0.0004

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