GENERAL INFO

Title: 000215492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N6O5
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: -1170.07615689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3969 0.9768 1.8175 4.8570

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8520 -122.2343 -140.9555 1.4960 4.3126 1.8104

JOB |

Energies

Energy Value Units
SCF Done: -1170.07616409 Eh
Zero-point correction 0.298087 Eh
Thermal correction to Energy 0.319578 Eh
Thermal correction to Enthalpy 0.320522 Eh
Thermal correction to Gibbs Free Energy 0.244783 Eh
Sum of electronic and zero-point Energies -1169.778078 Eh
Sum of electronic and thermal Energies -1169.756586 Eh
Sum of electronic and thermal Enthalpies -1169.755642 Eh
Sum of electronic and thermal Free Energies -1169.831381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4752 1.5012 1.1419 4.8564

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9345 -122.6867 -140.9520 2.4299 0.0664 -3.7983

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