GENERAL INFO

Title: 000280826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N3O2
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: -739.480403048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4755 -5.3377 0.1597 8.3933

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0369 -87.3811 -95.0633 0.1285 -0.0859 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -739.480391706 Eh
Zero-point correction 0.202673 Eh
Thermal correction to Energy 0.218769 Eh
Thermal correction to Enthalpy 0.219713 Eh
Thermal correction to Gibbs Free Energy 0.156672 Eh
Sum of electronic and zero-point Energies -739.277718 Eh
Sum of electronic and thermal Energies -739.261623 Eh
Sum of electronic and thermal Enthalpies -739.260678 Eh
Sum of electronic and thermal Free Energies -739.323720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3904 5.4415 0.0286 8.3933

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5343 -87.6518 -95.0543 1.9562 -0.1456 -0.0288

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