GENERAL INFO

Title: 000286093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N5O3
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: -847.833621240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4648 3.5157 0.5796 13.9283

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9577 -104.1459 -99.7335 -0.1873 1.0908 -1.6457

JOB |

Energies

Energy Value Units
SCF Done: -847.833583799 Eh
Zero-point correction 0.207045 Eh
Thermal correction to Energy 0.223404 Eh
Thermal correction to Enthalpy 0.224348 Eh
Thermal correction to Gibbs Free Energy 0.161556 Eh
Sum of electronic and zero-point Energies -847.626539 Eh
Sum of electronic and thermal Energies -847.610180 Eh
Sum of electronic and thermal Enthalpies -847.609236 Eh
Sum of electronic and thermal Free Energies -847.672028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5971 -3.0180 -0.0022 13.9280

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3928 -104.0205 -99.2571 -0.9297 0.0295 -0.0072

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