GENERAL INFO

Title: 000247441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2O5
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: -794.267260557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1855 -2.5724 1.2170 3.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3661 -82.2709 -89.2135 17.7854 3.8435 1.3672

JOB |

Energies

Energy Value Units
SCF Done: -794.267265154 Eh
Zero-point correction 0.160625 Eh
Thermal correction to Energy 0.174883 Eh
Thermal correction to Enthalpy 0.175827 Eh
Thermal correction to Gibbs Free Energy 0.119191 Eh
Sum of electronic and zero-point Energies -794.106640 Eh
Sum of electronic and thermal Energies -794.092382 Eh
Sum of electronic and thermal Enthalpies -794.091438 Eh
Sum of electronic and thermal Free Energies -794.148074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1686 2.5987 1.1771 3.0829

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5033 -82.6584 -89.5893 17.8395 -4.8797 -0.7224

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