GENERAL INFO

Title: 000242578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7N5O3
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: -883.579172769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7006 -1.5412 0.0000 1.6930

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8499 -105.9727 -104.7422 19.0799 -0.0018 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -883.579171821 Eh
Zero-point correction 0.171294 Eh
Thermal correction to Energy 0.185584 Eh
Thermal correction to Enthalpy 0.186528 Eh
Thermal correction to Gibbs Free Energy 0.129208 Eh
Sum of electronic and zero-point Energies -883.407878 Eh
Sum of electronic and thermal Energies -883.393588 Eh
Sum of electronic and thermal Enthalpies -883.392643 Eh
Sum of electronic and thermal Free Energies -883.449964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7179 1.5333 0.0000 1.6931

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4564 -106.4816 -104.7421 18.7523 0.0018 -0.0007

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