GENERAL INFO

Title: 000244831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3O3
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: -815.821971204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8596 0.7893 0.3633 3.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8456 -100.4472 -106.8204 11.5313 0.8942 10.1760

JOB |

Energies

Energy Value Units
SCF Done: -815.821973305 Eh
Zero-point correction 0.233129 Eh
Thermal correction to Energy 0.248392 Eh
Thermal correction to Enthalpy 0.249336 Eh
Thermal correction to Gibbs Free Energy 0.189085 Eh
Sum of electronic and zero-point Energies -815.588844 Eh
Sum of electronic and thermal Energies -815.573581 Eh
Sum of electronic and thermal Enthalpies -815.572637 Eh
Sum of electronic and thermal Free Energies -815.632888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8627 -0.7312 -0.4408 3.9560

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2433 -102.5401 -104.6265 -11.1680 -2.0220 10.6328

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