GENERAL INFO

Title: 000237117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144774
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: -930.943628253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2987 -3.6423 0.9213 3.7689

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4781 -122.5069 -123.0161 1.3639 3.0124 -4.4521

JOB |

Energies

Energy Value Units
SCF Done: -930.943560690 Eh
Zero-point correction 0.340122 Eh
Thermal correction to Energy 0.360834 Eh
Thermal correction to Enthalpy 0.361778 Eh
Thermal correction to Gibbs Free Energy 0.287435 Eh
Sum of electronic and zero-point Energies -930.603439 Eh
Sum of electronic and thermal Energies -930.582727 Eh
Sum of electronic and thermal Enthalpies -930.581782 Eh
Sum of electronic and thermal Free Energies -930.656126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5989 2.2356 -1.5674 3.7695

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3984 -121.4185 -118.0368 6.2399 -3.7744 -6.6992

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