GENERAL INFO

Title: 000149401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 3 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: -742.103176352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4098 -0.0799 1.2903 1.3562

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4835 -104.2315 -85.8915 2.0255 1.9833 4.2244

JOB |

Energies

Energy Value Units
SCF Done: -742.103139928 Eh
Zero-point correction 0.266278 Eh
Thermal correction to Energy 0.282053 Eh
Thermal correction to Enthalpy 0.282997 Eh
Thermal correction to Gibbs Free Energy 0.221435 Eh
Sum of electronic and zero-point Energies -741.836862 Eh
Sum of electronic and thermal Energies -741.821087 Eh
Sum of electronic and thermal Enthalpies -741.820143 Eh
Sum of electronic and thermal Free Energies -741.881705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3846 0.2254 1.2807 1.3561

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3732 -104.9709 -85.2931 1.5344 -1.8840 -1.9112

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