GENERAL INFO

Title: 000273971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9N3O3
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: -851.382853336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8916 2.1177 -0.0008 6.2606

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4363 -97.4491 -106.2660 20.4753 -0.0065 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -851.382853197 Eh
Zero-point correction 0.190782 Eh
Thermal correction to Energy 0.206030 Eh
Thermal correction to Enthalpy 0.206974 Eh
Thermal correction to Gibbs Free Energy 0.145368 Eh
Sum of electronic and zero-point Energies -851.192071 Eh
Sum of electronic and thermal Energies -851.176823 Eh
Sum of electronic and thermal Enthalpies -851.175879 Eh
Sum of electronic and thermal Free Energies -851.237486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9003 2.0933 0.0003 6.2606

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1604 -97.2195 -106.2660 -20.2860 -0.0020 -0.0007

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