GENERAL INFO

Title: 000230474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5N3O2
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: -621.646741649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6753 -3.4658 -0.0026 8.4215

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8012 -76.2365 -74.2685 -0.3380 -0.0113 0.0051

JOB |

Energies

Energy Value Units
SCF Done: -621.646738457 Eh
Zero-point correction 0.120643 Eh
Thermal correction to Energy 0.130280 Eh
Thermal correction to Enthalpy 0.131224 Eh
Thermal correction to Gibbs Free Energy 0.084074 Eh
Sum of electronic and zero-point Energies -621.526095 Eh
Sum of electronic and thermal Energies -621.516458 Eh
Sum of electronic and thermal Enthalpies -621.515514 Eh
Sum of electronic and thermal Free Energies -621.562665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7005 3.4095 0.0026 8.4215

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7014 -76.4089 -74.2685 0.2819 0.0110 0.0052

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