GENERAL INFO

Title: 000255471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8N2O3
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: -758.207731188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9521 2.3521 -0.0356 2.5377

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8339 -111.6823 -91.3023 -13.1492 0.8321 0.0783

JOB |

Energies

Energy Value Units
SCF Done: -758.207754734 Eh
Zero-point correction 0.171066 Eh
Thermal correction to Energy 0.183730 Eh
Thermal correction to Enthalpy 0.184674 Eh
Thermal correction to Gibbs Free Energy 0.131255 Eh
Sum of electronic and zero-point Energies -758.036689 Eh
Sum of electronic and thermal Energies -758.024025 Eh
Sum of electronic and thermal Enthalpies -758.023081 Eh
Sum of electronic and thermal Free Energies -758.076500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9044 -2.3711 0.0069 2.5377

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0678 -112.0653 -91.3206 11.8727 0.0191 -0.0037

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