GENERAL INFO

Title: 000259592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N4O5
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: -1023.90270029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4397 4.7756 0.2725 7.2437

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8658 -124.7527 -110.0223 3.1668 3.5682 4.2285

JOB |

Energies

Energy Value Units
SCF Done: -1023.90263450 Eh
Zero-point correction 0.303808 Eh
Thermal correction to Energy 0.324756 Eh
Thermal correction to Enthalpy 0.325700 Eh
Thermal correction to Gibbs Free Energy 0.250246 Eh
Sum of electronic and zero-point Energies -1023.598827 Eh
Sum of electronic and thermal Energies -1023.577879 Eh
Sum of electronic and thermal Enthalpies -1023.576935 Eh
Sum of electronic and thermal Free Energies -1023.652389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8810 4.2022 -0.4754 7.2437

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6379 -122.6868 -112.0540 5.6996 1.6331 6.3555

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