GENERAL INFO

Title: 000000086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5319
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: -550.726695302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5810 -0.4867 -0.0934 2.6281

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3317 -60.7580 -67.5537 -2.3157 0.3632 0.1875

JOB |

Energies

Energy Value Units
SCF Done: -550.726677529 Eh
Zero-point correction 0.133229 Eh
Thermal correction to Energy 0.142808 Eh
Thermal correction to Enthalpy 0.143752 Eh
Thermal correction to Gibbs Free Energy 0.098804 Eh
Sum of electronic and zero-point Energies -550.593449 Eh
Sum of electronic and thermal Energies -550.583870 Eh
Sum of electronic and thermal Enthalpies -550.582925 Eh
Sum of electronic and thermal Free Energies -550.627874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5508 0.6332 0.0053 2.6282

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9629 -60.9009 -67.5665 1.3348 0.0257 0.0029

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