GENERAL INFO

Title: 000116005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 5 O 3
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: -930.063560959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6006 1.5180 -0.2286 2.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1663 -103.6060 -117.0559 12.2295 -3.5534 -8.2447

JOB |

Energies

Energy Value Units
SCF Done: -930.063619853 Eh
Zero-point correction 0.328686 Eh
Thermal correction to Energy 0.349948 Eh
Thermal correction to Enthalpy 0.350893 Eh
Thermal correction to Gibbs Free Energy 0.279279 Eh
Sum of electronic and zero-point Energies -929.734934 Eh
Sum of electronic and thermal Energies -929.713671 Eh
Sum of electronic and thermal Enthalpies -929.712727 Eh
Sum of electronic and thermal Free Energies -929.784341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5648 1.5702 -0.0123 2.2168

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3945 -101.3593 -118.9414 12.5433 -1.7555 -6.1997

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