GENERAL INFO

Title: 000262555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N3O7
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: -1037.81031703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6536 -4.8511 -1.6099 9.2034

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6466 -118.3391 -110.0127 -15.1777 2.4280 5.3227

JOB |

Energies

Energy Value Units
SCF Done: -1037.81027483 Eh
Zero-point correction 0.191251 Eh
Thermal correction to Energy 0.208792 Eh
Thermal correction to Enthalpy 0.209736 Eh
Thermal correction to Gibbs Free Energy 0.142963 Eh
Sum of electronic and zero-point Energies -1037.619024 Eh
Sum of electronic and thermal Energies -1037.601483 Eh
Sum of electronic and thermal Enthalpies -1037.600539 Eh
Sum of electronic and thermal Free Energies -1037.667312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9798 -3.7274 -2.6699 9.2032

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1486 -122.3934 -107.6539 -14.8943 -4.2670 0.7006

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