GENERAL INFO

Title: 000222990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7N3O8
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: -1073.52342518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2059 -4.5519 0.3477 9.3903

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2479 -121.9463 -107.7266 -7.0524 0.1251 4.7479

JOB |

Energies

Energy Value Units
SCF Done: -1073.52342552 Eh
Zero-point correction 0.162695 Eh
Thermal correction to Energy 0.181394 Eh
Thermal correction to Enthalpy 0.182338 Eh
Thermal correction to Gibbs Free Energy 0.114485 Eh
Sum of electronic and zero-point Energies -1073.360731 Eh
Sum of electronic and thermal Energies -1073.342031 Eh
Sum of electronic and thermal Enthalpies -1073.341087 Eh
Sum of electronic and thermal Free Energies -1073.408941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6236 3.7057 -0.2818 9.3903

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7824 -123.1792 -107.7702 5.6353 0.3179 4.8737

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