GENERAL INFO

Title: 000287701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N6O5
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: -1133.13077316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8603 -9.4131 0.8973 9.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8248 -120.2281 -130.9315 25.3886 5.3491 -5.6832

JOB |

Energies

Energy Value Units
SCF Done: -1133.13081779 Eh
Zero-point correction 0.310835 Eh
Thermal correction to Energy 0.333538 Eh
Thermal correction to Enthalpy 0.334482 Eh
Thermal correction to Gibbs Free Energy 0.257186 Eh
Sum of electronic and zero-point Energies -1132.819983 Eh
Sum of electronic and thermal Energies -1132.797280 Eh
Sum of electronic and thermal Enthalpies -1132.796336 Eh
Sum of electronic and thermal Free Energies -1132.873632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6918 9.1549 -0.3797 9.8786

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2989 -126.0438 -130.4149 -26.2964 -6.1426 -4.6547

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