GENERAL INFO

Title: 000285729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N5O3
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: -965.589083714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9591 5.7550 -0.1390 14.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7417 -120.0435 -119.1733 -2.3532 0.8193 2.0749

JOB |

Energies

Energy Value Units
SCF Done: -965.589094273 Eh
Zero-point correction 0.290903 Eh
Thermal correction to Energy 0.311342 Eh
Thermal correction to Enthalpy 0.312286 Eh
Thermal correction to Gibbs Free Energy 0.239333 Eh
Sum of electronic and zero-point Energies -965.298191 Eh
Sum of electronic and thermal Energies -965.277753 Eh
Sum of electronic and thermal Enthalpies -965.276808 Eh
Sum of electronic and thermal Free Energies -965.349761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9587 5.7382 -0.4493 14.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9006 -119.1838 -118.5397 0.8830 -0.0202 -1.5210

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