GENERAL INFO

Title: 000235298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N5O3
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: -966.904305156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5727 1.4969 1.2179 2.4894

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7351 -116.4495 -116.9928 8.6453 -7.7575 -0.7759

JOB |

Energies

Energy Value Units
SCF Done: -966.904296846 Eh
Zero-point correction 0.315126 Eh
Thermal correction to Energy 0.336487 Eh
Thermal correction to Enthalpy 0.337431 Eh
Thermal correction to Gibbs Free Energy 0.263755 Eh
Sum of electronic and zero-point Energies -966.589171 Eh
Sum of electronic and thermal Energies -966.567810 Eh
Sum of electronic and thermal Enthalpies -966.566866 Eh
Sum of electronic and thermal Free Energies -966.640542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5521 1.5862 1.1277 2.4894

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6834 -116.7430 -116.9997 8.5469 -8.1645 -0.5952

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