GENERAL INFO

Title: 000281655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N2O2
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: -529.613406812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0175 -1.1694 -0.0026 1.1695

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0884 -61.5441 -64.5810 10.1862 0.0321 0.0058

JOB |

Energies

Energy Value Units
SCF Done: -529.613408146 Eh
Zero-point correction 0.121180 Eh
Thermal correction to Energy 0.130583 Eh
Thermal correction to Enthalpy 0.131527 Eh
Thermal correction to Gibbs Free Energy 0.085378 Eh
Sum of electronic and zero-point Energies -529.492228 Eh
Sum of electronic and thermal Energies -529.482825 Eh
Sum of electronic and thermal Enthalpies -529.481881 Eh
Sum of electronic and thermal Free Energies -529.528030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0347 1.1690 0.0009 1.1695

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7795 -61.8250 -64.5810 10.3599 -0.0024 -0.0001

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