GENERAL INFO

Title: 000079747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51110
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: -628.023119696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4879 -1.3343 2.9425 4.7544

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0865 -61.0783 -82.0411 4.1500 3.9121 -2.1728

JOB |

Energies

Energy Value Units
SCF Done: -628.023116022 Eh
Zero-point correction 0.165015 Eh
Thermal correction to Energy 0.177362 Eh
Thermal correction to Enthalpy 0.178306 Eh
Thermal correction to Gibbs Free Energy 0.125620 Eh
Sum of electronic and zero-point Energies -627.858101 Eh
Sum of electronic and thermal Energies -627.845754 Eh
Sum of electronic and thermal Enthalpies -627.844810 Eh
Sum of electronic and thermal Free Energies -627.897496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6903 1.4511 -2.6224 4.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6620 -61.3286 -82.4382 -4.0455 -5.0244 0.4912

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