GENERAL INFO

Title: 000272456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7N3O5
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: -886.344198143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1861 -1.2520 -0.0270 7.2944

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2334 -100.7074 -95.9319 6.4493 0.6400 -0.2721

JOB |

Energies

Energy Value Units
SCF Done: -886.344196143 Eh
Zero-point correction 0.160302 Eh
Thermal correction to Energy 0.174978 Eh
Thermal correction to Enthalpy 0.175923 Eh
Thermal correction to Gibbs Free Energy 0.116649 Eh
Sum of electronic and zero-point Energies -886.183894 Eh
Sum of electronic and thermal Energies -886.169218 Eh
Sum of electronic and thermal Enthalpies -886.168274 Eh
Sum of electronic and thermal Free Energies -886.227547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1911 -1.2233 -0.0010 7.2944

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8353 -100.6416 -95.9200 6.4467 0.0232 -0.0188

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