GENERAL INFO

Title: 000035118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 5 O 2
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: -854.882569943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2770 -1.9469 -0.5519 2.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2705 -91.8272 -108.9333 3.1307 6.4824 0.4079

JOB |

Energies

Energy Value Units
SCF Done: -854.882572640 Eh
Zero-point correction 0.326539 Eh
Thermal correction to Energy 0.347332 Eh
Thermal correction to Enthalpy 0.348276 Eh
Thermal correction to Gibbs Free Energy 0.273716 Eh
Sum of electronic and zero-point Energies -854.556034 Eh
Sum of electronic and thermal Energies -854.535241 Eh
Sum of electronic and thermal Enthalpies -854.534297 Eh
Sum of electronic and thermal Free Energies -854.608856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2605 1.9393 -0.6134 2.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1411 -92.0210 -108.8165 2.7196 -6.7341 -0.9260

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