GENERAL INFO

Title: 000149551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -627.970715313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0026 1.8525 0.0527 2.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3243 -79.6151 -77.7823 13.5234 0.2882 -0.0857

JOB |

Energies

Energy Value Units
SCF Done: -627.970709149 Eh
Zero-point correction 0.164312 Eh
Thermal correction to Energy 0.176682 Eh
Thermal correction to Enthalpy 0.177626 Eh
Thermal correction to Gibbs Free Energy 0.124059 Eh
Sum of electronic and zero-point Energies -627.806398 Eh
Sum of electronic and thermal Energies -627.794028 Eh
Sum of electronic and thermal Enthalpies -627.793083 Eh
Sum of electronic and thermal Free Energies -627.846650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9818 -1.8754 -0.0136 2.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3717 -79.8759 -77.7795 12.9208 0.0430 -0.0234

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