GENERAL INFO

Title: 000296612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7N3O3
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: -774.128470945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8885 -0.4164 -0.3046 2.9342

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2110 -97.9903 -90.9105 1.4722 5.2017 -3.5177

JOB |

Energies

Energy Value Units
SCF Done: -774.128466426 Eh
Zero-point correction 0.159844 Eh
Thermal correction to Energy 0.172689 Eh
Thermal correction to Enthalpy 0.173633 Eh
Thermal correction to Gibbs Free Energy 0.118693 Eh
Sum of electronic and zero-point Energies -773.968623 Eh
Sum of electronic and thermal Energies -773.955777 Eh
Sum of electronic and thermal Enthalpies -773.954833 Eh
Sum of electronic and thermal Free Energies -774.009773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8994 -0.4408 0.0885 2.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6455 -98.1883 -90.9675 5.0866 2.8502 3.4873

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