GENERAL INFO

Title: 000253698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5NO2
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: -550.418851800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7709 -6.0690 0.0010 8.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4465 -68.7894 -68.5645 4.8577 -0.0039 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -550.418852557 Eh
Zero-point correction 0.117000 Eh
Thermal correction to Energy 0.125862 Eh
Thermal correction to Enthalpy 0.126806 Eh
Thermal correction to Gibbs Free Energy 0.082217 Eh
Sum of electronic and zero-point Energies -550.301852 Eh
Sum of electronic and thermal Energies -550.292990 Eh
Sum of electronic and thermal Enthalpies -550.292046 Eh
Sum of electronic and thermal Free Energies -550.336636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8061 6.0354 -0.0010 8.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2469 -68.7215 -68.5646 -4.7209 0.0039 0.0023

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