GENERAL INFO

Title: 000273480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9N5O2
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: -923.675910744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4793 -1.0489 1.3095 3.8627

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1630 -119.3077 -120.3382 -10.9503 20.1397 2.5401

JOB |

Energies

Energy Value Units
SCF Done: -923.675838148 Eh
Zero-point correction 0.203168 Eh
Thermal correction to Energy 0.219527 Eh
Thermal correction to Enthalpy 0.220472 Eh
Thermal correction to Gibbs Free Energy 0.157821 Eh
Sum of electronic and zero-point Energies -923.472670 Eh
Sum of electronic and thermal Energies -923.456311 Eh
Sum of electronic and thermal Enthalpies -923.455367 Eh
Sum of electronic and thermal Free Energies -923.518017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5017 1.6309 -0.0271 3.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6411 -121.7321 -117.4025 22.8725 -0.0501 -0.0017

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