GENERAL INFO

Title: 000259584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N3O8
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: -1151.03135788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2186 -3.0418 1.9516 9.9017

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4409 -119.5491 -131.4240 2.7918 -7.9413 15.7101

JOB |

Energies

Energy Value Units
SCF Done: -1151.03132950 Eh
Zero-point correction 0.200560 Eh
Thermal correction to Energy 0.219903 Eh
Thermal correction to Enthalpy 0.220847 Eh
Thermal correction to Gibbs Free Energy 0.149008 Eh
Sum of electronic and zero-point Energies -1150.830770 Eh
Sum of electronic and thermal Energies -1150.811427 Eh
Sum of electronic and thermal Enthalpies -1150.810483 Eh
Sum of electronic and thermal Free Energies -1150.882322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2968 -3.3564 -0.5942 9.9019

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0888 -136.3105 -114.5275 6.4803 4.9003 -12.8192

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