GENERAL INFO

Title: 000164592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100510
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: -550.721116114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6382 -2.6191 0.0164 3.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2815 -54.7166 -67.5065 7.1926 -0.2498 0.0574

JOB |

Energies

Energy Value Units
SCF Done: -550.721109828 Eh
Zero-point correction 0.132526 Eh
Thermal correction to Energy 0.142304 Eh
Thermal correction to Enthalpy 0.143249 Eh
Thermal correction to Gibbs Free Energy 0.097855 Eh
Sum of electronic and zero-point Energies -550.588584 Eh
Sum of electronic and thermal Energies -550.578805 Eh
Sum of electronic and thermal Enthalpies -550.577861 Eh
Sum of electronic and thermal Free Energies -550.623255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5778 2.6560 0.0014 3.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4913 -54.3133 -67.5133 -7.3333 0.0152 0.0057

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