GENERAL INFO

Title: 000258111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161264
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: -925.021543900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3656 1.8793 -0.1256 2.3264

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1577 -128.9522 -115.7616 -2.6814 0.0395 1.0283

JOB |

Energies

Energy Value Units
SCF Done: -925.021534669 Eh
Zero-point correction 0.226155 Eh
Thermal correction to Energy 0.242617 Eh
Thermal correction to Enthalpy 0.243561 Eh
Thermal correction to Gibbs Free Energy 0.180666 Eh
Sum of electronic and zero-point Energies -924.795380 Eh
Sum of electronic and thermal Energies -924.778918 Eh
Sum of electronic and thermal Enthalpies -924.777974 Eh
Sum of electronic and thermal Free Energies -924.840868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3788 -1.8737 0.0023 2.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4206 -128.7877 -115.6834 -2.2768 -0.0327 0.0387

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