GENERAL INFO

Title: 000286685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N5O3
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: -925.219028857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9811 -1.7406 0.9756 2.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4340 -112.7403 -110.2004 -1.9621 4.0464 -0.6694

JOB |

Energies

Energy Value Units
SCF Done: -925.219014548 Eh
Zero-point correction 0.245303 Eh
Thermal correction to Energy 0.261927 Eh
Thermal correction to Enthalpy 0.262871 Eh
Thermal correction to Gibbs Free Energy 0.199934 Eh
Sum of electronic and zero-point Energies -924.973712 Eh
Sum of electronic and thermal Energies -924.957088 Eh
Sum of electronic and thermal Enthalpies -924.956144 Eh
Sum of electronic and thermal Free Energies -925.019081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9487 -1.8599 0.7645 2.2234

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7930 -112.4878 -110.2034 -2.4470 4.0138 -1.1217

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