GENERAL INFO

Title: 000272940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170849
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: -774.107891132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1356 3.8043 0.8853 3.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5342 -92.3773 -90.9504 -20.5435 11.0462 -0.9725

JOB |

Energies

Energy Value Units
SCF Done: -774.107875505 Eh
Zero-point correction 0.158444 Eh
Thermal correction to Energy 0.171304 Eh
Thermal correction to Enthalpy 0.172249 Eh
Thermal correction to Gibbs Free Energy 0.116103 Eh
Sum of electronic and zero-point Energies -773.949431 Eh
Sum of electronic and thermal Energies -773.936571 Eh
Sum of electronic and thermal Enthalpies -773.935627 Eh
Sum of electronic and thermal Free Energies -773.991772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2049 3.2829 -2.1112 3.9085

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3677 -92.7756 -92.2167 22.7625 3.6236 1.3371

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