GENERAL INFO

Title: 000147786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 3 O 4
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: -811.202252697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5197 7.6268 0.0744 8.0326

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0885 -87.6554 -90.7562 14.2236 -0.0790 -0.1499

JOB |

Energies

Energy Value Units
SCF Done: -811.202248008 Eh
Zero-point correction 0.155923 Eh
Thermal correction to Energy 0.169838 Eh
Thermal correction to Enthalpy 0.170782 Eh
Thermal correction to Gibbs Free Energy 0.112929 Eh
Sum of electronic and zero-point Energies -811.046325 Eh
Sum of electronic and thermal Energies -811.032410 Eh
Sum of electronic and thermal Enthalpies -811.031466 Eh
Sum of electronic and thermal Free Energies -811.089319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3322 7.6866 -0.0225 8.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4709 -87.0424 -90.7677 13.9380 -0.6646 0.2419

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