GENERAL INFO

Title: 000007555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -855.008749793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7241 -2.9277 0.1344 4.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4273 -109.5477 -101.9349 1.2230 -0.8599 -0.0872

JOB |

Energies

Energy Value Units
SCF Done: -855.008741570 Eh
Zero-point correction 0.254129 Eh
Thermal correction to Energy 0.273279 Eh
Thermal correction to Enthalpy 0.274223 Eh
Thermal correction to Gibbs Free Energy 0.203130 Eh
Sum of electronic and zero-point Energies -854.754612 Eh
Sum of electronic and thermal Energies -854.735463 Eh
Sum of electronic and thermal Enthalpies -854.734518 Eh
Sum of electronic and thermal Free Energies -854.805612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6882 2.9602 -0.1491 4.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5612 -109.7588 -101.9183 -1.0354 0.9872 -0.0178

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