GENERAL INFO

Title: 000272458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N3O6
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: -962.661048561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4134 5.4303 0.0021 10.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0785 -117.6098 -100.8638 14.5063 0.0177 -0.0190

JOB |

Energies

Energy Value Units
SCF Done: -962.661057974 Eh
Zero-point correction 0.186714 Eh
Thermal correction to Energy 0.203600 Eh
Thermal correction to Enthalpy 0.204544 Eh
Thermal correction to Gibbs Free Energy 0.139775 Eh
Sum of electronic and zero-point Energies -962.474344 Eh
Sum of electronic and thermal Energies -962.457458 Eh
Sum of electronic and thermal Enthalpies -962.456514 Eh
Sum of electronic and thermal Free Energies -962.521283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4974 -5.2981 -0.0005 10.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4444 -118.0182 -100.8640 -13.8336 0.0004 0.0004

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