GENERAL INFO

Title: 000216903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9N3O5
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: -1077.80477342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5893 0.1250 -0.0056 3.5915

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9225 -125.1932 -127.4544 -9.5479 1.4034 1.6993

JOB |

Energies

Energy Value Units
SCF Done: -1077.80477751 Eh
Zero-point correction 0.212065 Eh
Thermal correction to Energy 0.230153 Eh
Thermal correction to Enthalpy 0.231098 Eh
Thermal correction to Gibbs Free Energy 0.162335 Eh
Sum of electronic and zero-point Energies -1077.592713 Eh
Sum of electronic and thermal Energies -1077.574624 Eh
Sum of electronic and thermal Enthalpies -1077.573680 Eh
Sum of electronic and thermal Free Energies -1077.642443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5885 -0.1434 0.0049 3.5914

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6211 -124.9927 -127.5589 9.4387 -1.7284 1.6308

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