GENERAL INFO

Title: 000123226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -528.707993555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0532 3.0807 -0.0001 3.0811

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9365 -76.4828 -55.0959 0.4860 0.0005 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -528.707991009 Eh
Zero-point correction 0.113984 Eh
Thermal correction to Energy 0.124130 Eh
Thermal correction to Enthalpy 0.125074 Eh
Thermal correction to Gibbs Free Energy 0.076218 Eh
Sum of electronic and zero-point Energies -528.594007 Eh
Sum of electronic and thermal Energies -528.583861 Eh
Sum of electronic and thermal Enthalpies -528.582917 Eh
Sum of electronic and thermal Free Energies -528.631773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -3.0812 0.0001 3.0812

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9279 -76.7587 -55.0959 -0.0070 -0.0004 -0.0015

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