GENERAL INFO

Title: 000042636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 5 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: -925.055620799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3463 -2.6894 2.2587 11.8774

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2324 -113.0112 -111.8345 4.2466 8.8796 1.5671

JOB |

Energies

Energy Value Units
SCF Done: -925.055638420 Eh
Zero-point correction 0.242362 Eh
Thermal correction to Energy 0.258692 Eh
Thermal correction to Enthalpy 0.259636 Eh
Thermal correction to Gibbs Free Energy 0.197484 Eh
Sum of electronic and zero-point Energies -924.813276 Eh
Sum of electronic and thermal Energies -924.796947 Eh
Sum of electronic and thermal Enthalpies -924.796003 Eh
Sum of electronic and thermal Free Energies -924.858154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4013 -3.2783 -0.5864 11.8778

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9597 -113.8338 -109.7868 -0.4583 6.6617 -0.2309

Report data Creative Commons License
This HTML file Creative Commons License