GENERAL INFO

Title: 000080759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 2 O 5
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: -794.255333439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8138 3.6860 -0.0430 6.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0118 -76.1639 -86.9121 -21.4511 -0.8138 0.1702

JOB |

Energies

Energy Value Units
SCF Done: -794.255312862 Eh
Zero-point correction 0.162038 Eh
Thermal correction to Energy 0.175884 Eh
Thermal correction to Enthalpy 0.176828 Eh
Thermal correction to Gibbs Free Energy 0.119790 Eh
Sum of electronic and zero-point Energies -794.093274 Eh
Sum of electronic and thermal Energies -794.079429 Eh
Sum of electronic and thermal Enthalpies -794.078484 Eh
Sum of electronic and thermal Free Energies -794.135523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6416 3.9448 -0.0082 6.8840

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3168 -78.0378 -86.9342 -22.7365 -0.0229 -0.0077

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