GENERAL INFO

Title: 000119296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 3 O 4
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: -930.194113167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1106 -2.0726 0.9389 2.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8479 -119.4231 -117.2717 -6.8379 10.8718 5.0320

JOB |

Energies

Energy Value Units
SCF Done: -930.194109485 Eh
Zero-point correction 0.261035 Eh
Thermal correction to Energy 0.280585 Eh
Thermal correction to Enthalpy 0.281529 Eh
Thermal correction to Gibbs Free Energy 0.208301 Eh
Sum of electronic and zero-point Energies -929.933074 Eh
Sum of electronic and thermal Energies -929.913525 Eh
Sum of electronic and thermal Enthalpies -929.912581 Eh
Sum of electronic and thermal Free Energies -929.985809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0961 -1.9973 -1.0913 2.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7665 -118.7804 -117.9766 5.2742 11.1653 -5.2272

Report data Creative Commons License
This HTML file Creative Commons License