GENERAL INFO

Title: 000260842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21N5O3
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: -968.041198158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0360 -7.6460 -3.3596 8.5961

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4180 -129.8012 -119.7645 21.2560 23.0716 -1.9818

JOB |

Energies

Energy Value Units
SCF Done: -968.041151938 Eh
Zero-point correction 0.338352 Eh
Thermal correction to Energy 0.359948 Eh
Thermal correction to Enthalpy 0.360893 Eh
Thermal correction to Gibbs Free Energy 0.284273 Eh
Sum of electronic and zero-point Energies -967.702800 Eh
Sum of electronic and thermal Energies -967.681203 Eh
Sum of electronic and thermal Enthalpies -967.680259 Eh
Sum of electronic and thermal Free Energies -967.756879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0294 -7.8776 -2.7782 8.5962

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9327 -130.6579 -118.9011 24.1913 22.3078 -0.7048

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