GENERAL INFO

Title: 000080564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -644.087111732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0444 -5.8406 -0.0001 7.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9555 -73.8533 -78.9189 -8.1077 0.0004 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -644.087109895 Eh
Zero-point correction 0.155511 Eh
Thermal correction to Energy 0.167379 Eh
Thermal correction to Enthalpy 0.168323 Eh
Thermal correction to Gibbs Free Energy 0.116722 Eh
Sum of electronic and zero-point Energies -643.931599 Eh
Sum of electronic and thermal Energies -643.919731 Eh
Sum of electronic and thermal Enthalpies -643.918786 Eh
Sum of electronic and thermal Free Energies -643.970388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0787 5.8167 0.0001 7.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1857 -74.1914 -78.9188 7.6731 -0.0006 0.0003

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