GENERAL INFO

Title: 000206265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21N5O2
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: -931.013702763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9040 -2.4986 -0.8470 3.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2825 -118.1968 -120.3194 -8.8539 4.4939 0.1797

JOB |

Energies

Energy Value Units
SCF Done: -931.013704185 Eh
Zero-point correction 0.339107 Eh
Thermal correction to Energy 0.358784 Eh
Thermal correction to Enthalpy 0.359728 Eh
Thermal correction to Gibbs Free Energy 0.289937 Eh
Sum of electronic and zero-point Energies -930.674597 Eh
Sum of electronic and thermal Energies -930.654920 Eh
Sum of electronic and thermal Enthalpies -930.653976 Eh
Sum of electronic and thermal Free Energies -930.723767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9278 -2.2059 1.3981 3.9234

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6803 -119.0164 -120.4803 9.4213 2.2072 -0.7519

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