GENERAL INFO

Title: 000281600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H23N5O3
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: -1007.35711572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8800 7.8087 -5.5712 9.6327

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1173 -115.4629 -131.0225 -9.5449 -12.3228 -5.4091

JOB |

Energies

Energy Value Units
SCF Done: -1007.35702264 Eh
Zero-point correction 0.364996 Eh
Thermal correction to Energy 0.388690 Eh
Thermal correction to Enthalpy 0.389635 Eh
Thermal correction to Gibbs Free Energy 0.309446 Eh
Sum of electronic and zero-point Energies -1006.992026 Eh
Sum of electronic and thermal Energies -1006.968332 Eh
Sum of electronic and thermal Enthalpies -1006.967388 Eh
Sum of electronic and thermal Free Energies -1007.047577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6582 9.4851 0.2744 9.6328

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9446 -117.3104 -129.4442 -0.8260 -16.5467 3.9151

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