GENERAL INFO

Title: 000257543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9N5O4
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: -1035.84112104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3305 8.8934 2.0968 9.1432

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2450 -127.1426 -123.6595 1.7556 -11.5373 -1.8563

JOB |

Energies

Energy Value Units
SCF Done: -1035.84109136 Eh
Zero-point correction 0.205518 Eh
Thermal correction to Energy 0.222904 Eh
Thermal correction to Enthalpy 0.223848 Eh
Thermal correction to Gibbs Free Energy 0.157714 Eh
Sum of electronic and zero-point Energies -1035.635573 Eh
Sum of electronic and thermal Energies -1035.618188 Eh
Sum of electronic and thermal Enthalpies -1035.617244 Eh
Sum of electronic and thermal Free Energies -1035.683377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2497 9.1358 -0.2568 9.1428

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5470 -125.2038 -122.8866 1.5372 -11.7936 -0.1640

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