GENERAL INFO

Title: 000087284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57017
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: -606.945844712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3718 2.1666 -0.6017 2.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4573 -82.1930 -73.0990 -7.6294 -0.8414 0.7145

JOB |

Energies

Energy Value Units
SCF Done: -606.945845620 Eh
Zero-point correction 0.157043 Eh
Thermal correction to Energy 0.167486 Eh
Thermal correction to Enthalpy 0.168430 Eh
Thermal correction to Gibbs Free Energy 0.119715 Eh
Sum of electronic and zero-point Energies -606.788803 Eh
Sum of electronic and thermal Energies -606.778360 Eh
Sum of electronic and thermal Enthalpies -606.777415 Eh
Sum of electronic and thermal Free Energies -606.826130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4923 -2.0492 0.7158 2.6341

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5266 -81.7435 -73.3548 8.9483 -0.4240 1.3004

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