GENERAL INFO

Title: 000070951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46636
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: -527.506526355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7563 -1.8558 0.0007 2.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9123 -65.6276 -56.4683 -8.1141 0.0026 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -527.506520182 Eh
Zero-point correction 0.093496 Eh
Thermal correction to Energy 0.101677 Eh
Thermal correction to Enthalpy 0.102622 Eh
Thermal correction to Gibbs Free Energy 0.060103 Eh
Sum of electronic and zero-point Energies -527.413025 Eh
Sum of electronic and thermal Energies -527.404843 Eh
Sum of electronic and thermal Enthalpies -527.403899 Eh
Sum of electronic and thermal Free Energies -527.446417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7011 -1.9066 -0.0007 2.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3804 -65.0842 -56.4681 8.0969 0.0026 0.0001

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