GENERAL INFO

Title: 000293601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N3O3
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: -852.745948309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7541 -4.5768 3.9897 11.4895

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4149 -107.2009 -102.7050 17.5792 -4.8959 -1.0048

JOB |

Energies

Energy Value Units
SCF Done: -852.745941695 Eh
Zero-point correction 0.216462 Eh
Thermal correction to Energy 0.232381 Eh
Thermal correction to Enthalpy 0.233326 Eh
Thermal correction to Gibbs Free Energy 0.171712 Eh
Sum of electronic and zero-point Energies -852.529480 Eh
Sum of electronic and thermal Energies -852.513560 Eh
Sum of electronic and thermal Enthalpies -852.512616 Eh
Sum of electronic and thermal Free Energies -852.574230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1268 -5.4202 -0.2674 11.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5811 -99.8466 -106.2777 13.9580 7.9059 -3.2798

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