GENERAL INFO

Title: 000055773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 1 O 3
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: -626.707941592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1489 -2.5523 -0.0006 6.6576

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0822 -69.2468 -75.7213 5.7075 0.0053 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -626.707947512 Eh
Zero-point correction 0.143040 Eh
Thermal correction to Energy 0.153723 Eh
Thermal correction to Enthalpy 0.154667 Eh
Thermal correction to Gibbs Free Energy 0.106101 Eh
Sum of electronic and zero-point Energies -626.564907 Eh
Sum of electronic and thermal Energies -626.554225 Eh
Sum of electronic and thermal Enthalpies -626.553281 Eh
Sum of electronic and thermal Free Energies -626.601847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0896 2.6910 -0.0006 6.6576

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7830 -69.6552 -75.7213 5.9261 -0.0062 -0.0016

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