GENERAL INFO

Title: 000290005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N4O6
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: -1175.09331926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4647 2.9884 -1.7707 3.5046

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9536 -131.0235 -128.2379 5.8785 4.7961 1.3545

JOB |

Energies

Energy Value Units
SCF Done: -1175.09323004 Eh
Zero-point correction 0.319073 Eh
Thermal correction to Energy 0.341788 Eh
Thermal correction to Enthalpy 0.342732 Eh
Thermal correction to Gibbs Free Energy 0.262734 Eh
Sum of electronic and zero-point Energies -1174.774157 Eh
Sum of electronic and thermal Energies -1174.751442 Eh
Sum of electronic and thermal Enthalpies -1174.750498 Eh
Sum of electronic and thermal Free Energies -1174.830496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4893 -3.2873 1.1135 3.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0192 -131.7866 -128.1998 -5.7264 -5.4746 0.9193

Report data Creative Commons License
This HTML file Creative Commons License