GENERAL INFO

Title: 000271896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23N5O4
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: -1044.39810655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0089 7.6592 -0.0817 7.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6635 -118.2591 -126.2626 -0.0886 -14.7738 -0.0418

JOB |

Energies

Energy Value Units
SCF Done: -1044.39796848 Eh
Zero-point correction 0.368384 Eh
Thermal correction to Energy 0.389705 Eh
Thermal correction to Enthalpy 0.390649 Eh
Thermal correction to Gibbs Free Energy 0.313728 Eh
Sum of electronic and zero-point Energies -1044.029584 Eh
Sum of electronic and thermal Energies -1044.008263 Eh
Sum of electronic and thermal Enthalpies -1044.007319 Eh
Sum of electronic and thermal Free Energies -1044.084241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0038 -6.6343 -3.8278 7.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1526 -122.4696 -124.6755 -7.3597 12.6793 1.9046

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