GENERAL INFO

Title: 000128721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 7 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: -961.856467610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1995 -0.4815 0.0868 8.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2305 -119.6912 -116.8527 -2.8654 0.4738 -0.6518

JOB |

Energies

Energy Value Units
SCF Done: -961.856470878 Eh
Zero-point correction 0.291762 Eh
Thermal correction to Energy 0.312843 Eh
Thermal correction to Enthalpy 0.313788 Eh
Thermal correction to Gibbs Free Energy 0.241009 Eh
Sum of electronic and zero-point Energies -961.564709 Eh
Sum of electronic and thermal Energies -961.543627 Eh
Sum of electronic and thermal Enthalpies -961.542683 Eh
Sum of electronic and thermal Free Energies -961.615462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1942 0.5688 0.0532 8.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5423 -119.7237 -116.8920 -2.7458 -0.7473 0.7101

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