GENERAL INFO

Title: 000013667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -606.934839996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7747 1.9988 -0.4294 2.1863

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5222 -89.4983 -77.9034 -6.1304 1.2093 2.5037

JOB |

Energies

Energy Value Units
SCF Done: -606.934859604 Eh
Zero-point correction 0.154835 Eh
Thermal correction to Energy 0.167060 Eh
Thermal correction to Enthalpy 0.168004 Eh
Thermal correction to Gibbs Free Energy 0.114889 Eh
Sum of electronic and zero-point Energies -606.780024 Eh
Sum of electronic and thermal Energies -606.767800 Eh
Sum of electronic and thermal Enthalpies -606.766856 Eh
Sum of electronic and thermal Free Energies -606.819971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0547 -1.9149 0.0203 2.1862

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4255 -87.6686 -77.3862 12.2748 0.0410 -0.0071

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