GENERAL INFO

Title: 000281659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17N5O3
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: -927.684857702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2182 -1.6256 1.2270 2.0483

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2574 -91.5983 -118.6909 -1.6476 1.9434 -10.7441

JOB |

Energies

Energy Value Units
SCF Done: -927.684850323 Eh
Zero-point correction 0.287072 Eh
Thermal correction to Energy 0.307126 Eh
Thermal correction to Enthalpy 0.308070 Eh
Thermal correction to Gibbs Free Energy 0.233931 Eh
Sum of electronic and zero-point Energies -927.397778 Eh
Sum of electronic and thermal Energies -927.377725 Eh
Sum of electronic and thermal Enthalpies -927.376780 Eh
Sum of electronic and thermal Free Energies -927.450919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0977 1.4386 -1.4543 2.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5370 -95.6630 -115.0066 0.6080 -2.2629 -13.9596

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