GENERAL INFO

Title: 000262053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N5O2
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: -925.003694922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3795 -7.5601 2.2927 9.5577

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2883 -128.2190 -108.2001 32.7075 -18.8324 1.5181

JOB |

Energies

Energy Value Units
SCF Done: -925.003698836 Eh
Zero-point correction 0.228508 Eh
Thermal correction to Energy 0.245147 Eh
Thermal correction to Enthalpy 0.246091 Eh
Thermal correction to Gibbs Free Energy 0.181643 Eh
Sum of electronic and zero-point Energies -924.775191 Eh
Sum of electronic and thermal Energies -924.758552 Eh
Sum of electronic and thermal Enthalpies -924.757608 Eh
Sum of electronic and thermal Free Energies -924.822056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3521 -7.9046 -0.4733 9.5578

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2059 -126.5083 -109.7028 36.8705 -6.5089 -5.5027

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