GENERAL INFO

Title: 000241337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N6O5
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: -1281.63159444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.2500 0.0019 0.2500

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.4145 -144.5006 -151.2348 0.0018 -0.0230 0.1013

JOB |

Energies

Energy Value Units
SCF Done: -1281.63159447 Eh
Zero-point correction 0.264094 Eh
Thermal correction to Energy 0.286268 Eh
Thermal correction to Enthalpy 0.287213 Eh
Thermal correction to Gibbs Free Energy 0.209256 Eh
Sum of electronic and zero-point Energies -1281.367500 Eh
Sum of electronic and thermal Energies -1281.345326 Eh
Sum of electronic and thermal Enthalpies -1281.344382 Eh
Sum of electronic and thermal Free Energies -1281.422339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.2499 0.0050 0.2500

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.4145 -144.5100 -151.2362 0.0005 -0.0214 0.0163

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