GENERAL INFO

Title: 000242232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3O6
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: -1003.31321869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7492 -1.9011 0.7216 7.0489

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8083 -103.8289 -122.1286 -1.3266 10.3037 -18.6043

JOB |

Energies

Energy Value Units
SCF Done: -1003.31322499 Eh
Zero-point correction 0.238418 Eh
Thermal correction to Energy 0.257822 Eh
Thermal correction to Enthalpy 0.258766 Eh
Thermal correction to Gibbs Free Energy 0.186915 Eh
Sum of electronic and zero-point Energies -1003.074807 Eh
Sum of electronic and thermal Energies -1003.055403 Eh
Sum of electronic and thermal Enthalpies -1003.054459 Eh
Sum of electronic and thermal Free Energies -1003.126310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9698 1.0441 -0.1380 7.0489

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5950 -92.8330 -131.7550 -3.8435 -6.8422 9.7093

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