GENERAL INFO

Title: 000237432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5N3O5
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: -808.935848525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6632 4.8296 0.5809 6.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1672 -86.5086 -84.2500 12.5693 2.7812 -0.2410

JOB |

Energies

Energy Value Units
SCF Done: -808.935860794 Eh
Zero-point correction 0.125303 Eh
Thermal correction to Energy 0.138438 Eh
Thermal correction to Enthalpy 0.139382 Eh
Thermal correction to Gibbs Free Energy 0.083855 Eh
Sum of electronic and zero-point Energies -808.810557 Eh
Sum of electronic and thermal Energies -808.797423 Eh
Sum of electronic and thermal Enthalpies -808.796479 Eh
Sum of electronic and thermal Free Energies -808.852006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0215 -4.5718 -0.0892 6.0895

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2803 -88.4212 -84.1720 -13.6209 -1.3764 0.4709

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