GENERAL INFO

Title: 000274856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169541
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: -923.672265704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4703 0.7163 1.0690 6.5970

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3356 -116.2186 -113.4054 -5.4018 -13.1940 2.2176

JOB |

Energies

Energy Value Units
SCF Done: -923.672285753 Eh
Zero-point correction 0.203264 Eh
Thermal correction to Energy 0.219845 Eh
Thermal correction to Enthalpy 0.220789 Eh
Thermal correction to Gibbs Free Energy 0.157344 Eh
Sum of electronic and zero-point Energies -923.469021 Eh
Sum of electronic and thermal Energies -923.452441 Eh
Sum of electronic and thermal Enthalpies -923.451496 Eh
Sum of electronic and thermal Free Energies -923.514941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4995 -1.1293 0.0292 6.5969

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6889 -112.8935 -117.3891 14.4673 0.1241 0.0302

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