GENERAL INFO

Title: 000007485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -550.598163992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8569 -1.2237 0.0007 6.9652

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5497 -59.2316 -64.7034 -7.5147 -0.0002 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -550.598148617 Eh
Zero-point correction 0.131626 Eh
Thermal correction to Energy 0.141296 Eh
Thermal correction to Enthalpy 0.142240 Eh
Thermal correction to Gibbs Free Energy 0.096139 Eh
Sum of electronic and zero-point Energies -550.466522 Eh
Sum of electronic and thermal Energies -550.456852 Eh
Sum of electronic and thermal Enthalpies -550.455908 Eh
Sum of electronic and thermal Free Energies -550.502009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8862 -1.0463 0.0007 6.9652

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6799 -59.6939 -64.7033 -7.5369 -0.0002 -0.0018

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