GENERAL INFO

Title: 000211026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5IO3S
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: -865.980610587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8650 -0.0048 1.3713 3.1763

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6712 -83.0989 -90.4826 -0.1846 -8.7084 -0.0540

JOB |

Energies

Energy Value Units
SCF Done: -865.980594621 Eh
Zero-point correction 0.097895 Eh
Thermal correction to Energy 0.109499 Eh
Thermal correction to Enthalpy 0.110443 Eh
Thermal correction to Gibbs Free Energy 0.057769 Eh
Sum of electronic and zero-point Energies -865.882699 Eh
Sum of electronic and thermal Energies -865.871095 Eh
Sum of electronic and thermal Enthalpies -865.870151 Eh
Sum of electronic and thermal Free Energies -865.922826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8389 -0.0025 1.4246 3.1763

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0560 -83.1008 -90.9159 -0.0160 10.6579 0.0064

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