GENERAL INFO

Title: 000253579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H3N3O5
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: -807.736857137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5426 -1.5143 0.0004 2.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8713 -102.0206 -81.5840 1.3090 -0.0050 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -807.736857213 Eh
Zero-point correction 0.104177 Eh
Thermal correction to Energy 0.115582 Eh
Thermal correction to Enthalpy 0.116526 Eh
Thermal correction to Gibbs Free Energy 0.065647 Eh
Sum of electronic and zero-point Energies -807.632680 Eh
Sum of electronic and thermal Energies -807.621275 Eh
Sum of electronic and thermal Enthalpies -807.620331 Eh
Sum of electronic and thermal Free Energies -807.671211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5920 -1.4622 0.0004 2.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7139 -101.9707 -81.5836 1.3088 -0.0050 0.0039

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