GENERAL INFO

Title: 000294686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186033
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: -886.527045522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3119 -7.9341 -0.0063 10.1385

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3347 -115.5839 -95.6208 -11.5537 0.0112 -0.0144

JOB |

Energies

Energy Value Units
SCF Done: -886.527028799 Eh
Zero-point correction 0.163808 Eh
Thermal correction to Energy 0.178688 Eh
Thermal correction to Enthalpy 0.179632 Eh
Thermal correction to Gibbs Free Energy 0.120807 Eh
Sum of electronic and zero-point Energies -886.363220 Eh
Sum of electronic and thermal Energies -886.348341 Eh
Sum of electronic and thermal Enthalpies -886.347397 Eh
Sum of electronic and thermal Free Energies -886.406222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6686 -7.6368 -0.0031 10.1386

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3123 -117.3322 -95.6203 -9.7829 0.0151 -0.0117

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