GENERAL INFO

Title: 000018152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 5 O 1
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: -779.750379353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2816 -3.4340 0.0419 3.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7801 -105.0089 -104.7265 0.2139 0.6942 0.3402

JOB |

Energies

Energy Value Units
SCF Done: -779.750378696 Eh
Zero-point correction 0.321856 Eh
Thermal correction to Energy 0.341535 Eh
Thermal correction to Enthalpy 0.342479 Eh
Thermal correction to Gibbs Free Energy 0.272726 Eh
Sum of electronic and zero-point Energies -779.428523 Eh
Sum of electronic and thermal Energies -779.408843 Eh
Sum of electronic and thermal Enthalpies -779.407899 Eh
Sum of electronic and thermal Free Energies -779.477653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4172 -3.4194 0.0735 3.4456

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7783 -105.4219 -104.7428 -0.6444 0.5737 0.3822

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