GENERAL INFO

Title: 000264101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11IO2S
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: -1060.82933828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8047 -4.2544 -0.0146 4.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4361 -139.8823 -113.6230 -23.5989 -0.0604 -0.0365

JOB |

Energies

Energy Value Units
SCF Done: -1060.82933596 Eh
Zero-point correction 0.202839 Eh
Thermal correction to Energy 0.219036 Eh
Thermal correction to Enthalpy 0.219980 Eh
Thermal correction to Gibbs Free Energy 0.154809 Eh
Sum of electronic and zero-point Energies -1060.626497 Eh
Sum of electronic and thermal Energies -1060.610300 Eh
Sum of electronic and thermal Enthalpies -1060.609356 Eh
Sum of electronic and thermal Free Energies -1060.674527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1345 3.7674 0.0056 4.3301

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9580 -123.7485 -113.6224 33.6368 0.0074 -0.0043

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