GENERAL INFO

Title: 000253374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N8O6
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: -1392.81116065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6776 0.3707 0.3879 6.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3056 -162.6467 -157.9262 5.1532 7.7285 -1.9112

JOB |

Energies

Energy Value Units
SCF Done: -1392.81122107 Eh
Zero-point correction 0.321883 Eh
Thermal correction to Energy 0.346806 Eh
Thermal correction to Enthalpy 0.347751 Eh
Thermal correction to Gibbs Free Energy 0.264806 Eh
Sum of electronic and zero-point Energies -1392.489338 Eh
Sum of electronic and thermal Energies -1392.464415 Eh
Sum of electronic and thermal Enthalpies -1392.463470 Eh
Sum of electronic and thermal Free Energies -1392.546415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3844 -2.0210 0.1877 6.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9006 -167.4597 -157.5850 4.2097 5.7732 -3.2387

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