GENERAL INFO

Title: 000205673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2O2
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: -644.974551908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8880 3.3512 -2.5871 5.7481

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3499 -87.7263 -81.8854 1.5010 10.5129 -4.8646

JOB |

Energies

Energy Value Units
SCF Done: -644.974547048 Eh
Zero-point correction 0.161671 Eh
Thermal correction to Energy 0.173321 Eh
Thermal correction to Enthalpy 0.174265 Eh
Thermal correction to Gibbs Free Energy 0.122494 Eh
Sum of electronic and zero-point Energies -644.812876 Eh
Sum of electronic and thermal Energies -644.801226 Eh
Sum of electronic and thermal Enthalpies -644.800282 Eh
Sum of electronic and thermal Free Energies -644.852053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7281 -3.3187 2.8510 5.7480

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7331 -88.1626 -82.4413 -1.8790 -10.7198 -4.2217

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