GENERAL INFO

Title: 000289765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7N3O2
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: -737.208625617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7946 -1.2886 -0.0113 1.5140

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6416 -88.8797 -93.8953 0.6579 0.0832 0.0981

JOB |

Energies

Energy Value Units
SCF Done: -737.208630686 Eh
Zero-point correction 0.164552 Eh
Thermal correction to Energy 0.176311 Eh
Thermal correction to Enthalpy 0.177255 Eh
Thermal correction to Gibbs Free Energy 0.126990 Eh
Sum of electronic and zero-point Energies -737.044078 Eh
Sum of electronic and thermal Energies -737.032320 Eh
Sum of electronic and thermal Enthalpies -737.031376 Eh
Sum of electronic and thermal Free Energies -737.081641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7845 -1.2948 0.0002 1.5140

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5403 -88.9024 -93.8976 -0.5396 0.0001 -0.0015

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