GENERAL INFO

Title: 000257771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7N5O4
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: -996.658365664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0537 3.0967 1.3059 4.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7776 -117.5527 -110.0364 19.1843 5.9478 1.2796

JOB |

Energies

Energy Value Units
SCF Done: -996.658373304 Eh
Zero-point correction 0.176635 Eh
Thermal correction to Energy 0.193402 Eh
Thermal correction to Enthalpy 0.194347 Eh
Thermal correction to Gibbs Free Energy 0.130178 Eh
Sum of electronic and zero-point Energies -996.481738 Eh
Sum of electronic and thermal Energies -996.464971 Eh
Sum of electronic and thermal Enthalpies -996.464027 Eh
Sum of electronic and thermal Free Energies -996.528195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0227 -3.2313 1.0212 4.5410

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5453 -117.8935 -110.1801 20.1476 -4.0157 -2.0784

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