GENERAL INFO

Title: 000294092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6N2O
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: -568.581396778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7769 0.2367 -2.6643 7.2857

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6112 -84.9031 -72.1335 2.9854 -2.9623 -5.2944

JOB |

Energies

Energy Value Units
SCF Done: -568.581388221 Eh
Zero-point correction 0.131828 Eh
Thermal correction to Energy 0.143209 Eh
Thermal correction to Enthalpy 0.144153 Eh
Thermal correction to Gibbs Free Energy 0.093130 Eh
Sum of electronic and zero-point Energies -568.449560 Eh
Sum of electronic and thermal Energies -568.438180 Eh
Sum of electronic and thermal Enthalpies -568.437235 Eh
Sum of electronic and thermal Free Energies -568.488259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7165 1.1141 -2.5941 7.2857

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7944 -81.3269 -75.9529 3.8890 -2.3094 -7.7387

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