GENERAL INFO

Title: 000299933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11IO3S
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: -1135.96857223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8768 2.8491 -1.4715 5.8365

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7945 -134.8935 -122.9845 -3.3217 1.0706 10.1158

JOB |

Energies

Energy Value Units
SCF Done: -1135.96848522 Eh
Zero-point correction 0.203932 Eh
Thermal correction to Energy 0.221453 Eh
Thermal correction to Enthalpy 0.222397 Eh
Thermal correction to Gibbs Free Energy 0.153966 Eh
Sum of electronic and zero-point Energies -1135.764553 Eh
Sum of electronic and thermal Energies -1135.747033 Eh
Sum of electronic and thermal Enthalpies -1135.746088 Eh
Sum of electronic and thermal Free Energies -1135.814520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7775 -0.0237 -3.3524 5.8364

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1665 -117.2283 -139.9457 0.1106 10.6327 -0.2672

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