GENERAL INFO

Title: 000130346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 6 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: -981.746572643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4874 2.3520 2.9383 3.7952

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4650 -105.6510 -119.7631 5.5714 16.1114 0.9241

JOB |

Energies

Energy Value Units
SCF Done: -981.746515534 Eh
Zero-point correction 0.284536 Eh
Thermal correction to Energy 0.302645 Eh
Thermal correction to Enthalpy 0.303590 Eh
Thermal correction to Gibbs Free Energy 0.237857 Eh
Sum of electronic and zero-point Energies -981.461980 Eh
Sum of electronic and thermal Energies -981.443870 Eh
Sum of electronic and thermal Enthalpies -981.442926 Eh
Sum of electronic and thermal Free Energies -981.508659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5417 2.5571 -2.7520 3.7955

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4604 -106.0459 -119.4926 -6.2552 15.4049 0.5710

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