GENERAL INFO

Title: 000291285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17N3O7
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: -1042.65564689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4576 -3.3378 0.3578 3.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9108 -114.5974 -123.7931 20.5933 12.9548 -6.8538

JOB |

Energies

Energy Value Units
SCF Done: -1042.65564343 Eh
Zero-point correction 0.280343 Eh
Thermal correction to Energy 0.301087 Eh
Thermal correction to Enthalpy 0.302031 Eh
Thermal correction to Gibbs Free Energy 0.229983 Eh
Sum of electronic and zero-point Energies -1042.375300 Eh
Sum of electronic and thermal Energies -1042.354556 Eh
Sum of electronic and thermal Enthalpies -1042.353612 Eh
Sum of electronic and thermal Free Energies -1042.425660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5447 -2.9419 1.5895 3.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3057 -122.0878 -117.9189 23.3311 4.0265 -8.3728

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