GENERAL INFO

Title: 000246648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N3O3
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: -814.727381470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3294 -0.0853 1.1288 1.1789

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3376 -109.5518 -95.3748 2.3413 -3.0422 2.2795

JOB |

Energies

Energy Value Units
SCF Done: -814.727369586 Eh
Zero-point correction 0.211070 Eh
Thermal correction to Energy 0.225696 Eh
Thermal correction to Enthalpy 0.226641 Eh
Thermal correction to Gibbs Free Energy 0.167686 Eh
Sum of electronic and zero-point Energies -814.516300 Eh
Sum of electronic and thermal Energies -814.501673 Eh
Sum of electronic and thermal Enthalpies -814.500729 Eh
Sum of electronic and thermal Free Energies -814.559683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3031 -0.5087 -1.0197 1.1792

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2860 -104.0828 -100.7932 -0.1575 3.4860 7.4544

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