GENERAL INFO

Title: 000038028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 N 2 O 2
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: -605.618230423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3722 -1.2958 1.7467 7.6863

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9225 -77.3117 -77.8258 0.1962 1.3627 1.4865

JOB |

Energies

Energy Value Units
SCF Done: -605.618235625 Eh
Zero-point correction 0.131430 Eh
Thermal correction to Energy 0.142384 Eh
Thermal correction to Enthalpy 0.143328 Eh
Thermal correction to Gibbs Free Energy 0.093436 Eh
Sum of electronic and zero-point Energies -605.486805 Eh
Sum of electronic and thermal Energies -605.475851 Eh
Sum of electronic and thermal Enthalpies -605.474907 Eh
Sum of electronic and thermal Free Energies -605.524800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4549 -1.8711 -0.0017 7.6861

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9557 -78.8680 -75.9926 0.4467 0.0142 -0.0443

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