GENERAL INFO

Title: 000287101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N6O5
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: -1208.08702304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0964 0.6876 -0.3221 0.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8439 -133.6603 -141.1544 -18.2789 -8.4902 2.5665

JOB |

Energies

Energy Value Units
SCF Done: -1208.08710584 Eh
Zero-point correction 0.301861 Eh
Thermal correction to Energy 0.323488 Eh
Thermal correction to Enthalpy 0.324432 Eh
Thermal correction to Gibbs Free Energy 0.250017 Eh
Sum of electronic and zero-point Energies -1207.785244 Eh
Sum of electronic and thermal Energies -1207.763618 Eh
Sum of electronic and thermal Enthalpies -1207.762673 Eh
Sum of electronic and thermal Free Energies -1207.837089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2963 -0.6601 -0.2478 0.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9616 -151.2631 -139.4228 -11.3425 11.0907 1.7785

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