GENERAL INFO

Title: 000246419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19N5O3
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: -928.835207437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6259 0.5157 -1.3994 1.6174

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5823 -112.5190 -114.7884 0.7902 -9.2332 0.5935

JOB |

Energies

Energy Value Units
SCF Done: -928.835197835 Eh
Zero-point correction 0.308812 Eh
Thermal correction to Energy 0.329381 Eh
Thermal correction to Enthalpy 0.330325 Eh
Thermal correction to Gibbs Free Energy 0.256773 Eh
Sum of electronic and zero-point Energies -928.526385 Eh
Sum of electronic and thermal Energies -928.505817 Eh
Sum of electronic and thermal Enthalpies -928.504873 Eh
Sum of electronic and thermal Free Energies -928.578425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5944 -1.0884 1.0381 1.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2592 -114.4992 -113.2485 8.2665 -3.7972 1.6696

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