GENERAL INFO

Title: 000229513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141532
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: -923.680052180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9305 4.9348 1.0088 5.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5258 -117.5471 -110.6344 -20.8242 -12.9937 -2.4011

JOB |

Energies

Energy Value Units
SCF Done: -923.680061589 Eh
Zero-point correction 0.204233 Eh
Thermal correction to Energy 0.219762 Eh
Thermal correction to Enthalpy 0.220707 Eh
Thermal correction to Gibbs Free Energy 0.158851 Eh
Sum of electronic and zero-point Energies -923.475829 Eh
Sum of electronic and thermal Energies -923.460299 Eh
Sum of electronic and thermal Enthalpies -923.459355 Eh
Sum of electronic and thermal Free Energies -923.521210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5997 -4.5673 0.3735 5.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1937 -125.3662 -109.5613 27.2407 5.4103 0.3060

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