GENERAL INFO

Title: 000255451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5N3O5
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: -885.210284690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9624 4.4227 1.5472 4.7833

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9382 -90.0489 -98.2281 14.8376 -6.9740 -4.4167

JOB |

Energies

Energy Value Units
SCF Done: -885.210283336 Eh
Zero-point correction 0.139409 Eh
Thermal correction to Energy 0.153162 Eh
Thermal correction to Enthalpy 0.154107 Eh
Thermal correction to Gibbs Free Energy 0.096944 Eh
Sum of electronic and zero-point Energies -885.070875 Eh
Sum of electronic and thermal Energies -885.057121 Eh
Sum of electronic and thermal Enthalpies -885.056177 Eh
Sum of electronic and thermal Free Energies -885.113339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9335 4.4811 1.3887 4.7834

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2680 -90.4139 -98.2829 15.0901 -7.9569 -4.2920

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