GENERAL INFO

Title: 000259345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N6O4
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: -1056.88313617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5780 0.7006 -2.5913 4.4730

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8112 -131.2941 -122.1023 1.4650 -7.5408 3.6000

JOB |

Energies

Energy Value Units
SCF Done: -1056.88305670 Eh
Zero-point correction 0.287448 Eh
Thermal correction to Energy 0.307572 Eh
Thermal correction to Enthalpy 0.308516 Eh
Thermal correction to Gibbs Free Energy 0.237654 Eh
Sum of electronic and zero-point Energies -1056.595609 Eh
Sum of electronic and thermal Energies -1056.575485 Eh
Sum of electronic and thermal Enthalpies -1056.574541 Eh
Sum of electronic and thermal Free Energies -1056.645402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6944 0.6917 2.4255 4.4733

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3834 -131.4857 -121.0696 -3.2605 -7.4833 -2.3922

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