GENERAL INFO

Title: 000275118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7N3O3
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: -698.003977641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6344 -2.2246 0.0013 3.4480

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1773 -70.6415 -81.5291 28.7969 0.0169 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -698.003976649 Eh
Zero-point correction 0.146408 Eh
Thermal correction to Energy 0.158622 Eh
Thermal correction to Enthalpy 0.159566 Eh
Thermal correction to Gibbs Free Energy 0.106464 Eh
Sum of electronic and zero-point Energies -697.857568 Eh
Sum of electronic and thermal Energies -697.845355 Eh
Sum of electronic and thermal Enthalpies -697.844411 Eh
Sum of electronic and thermal Free Energies -697.897512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6429 -2.2144 0.0020 3.4480

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0861 -71.0111 -81.5291 28.8056 0.0111 -0.0049

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