GENERAL INFO

Title: 000260682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27IO7S
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: -1788.55682402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5968 3.3046 0.7831 3.7528

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.6608 -182.3968 -192.0683 -5.3164 -6.5650 12.5649

JOB |

Energies

Energy Value Units
SCF Done: -1788.55656496 Eh
Zero-point correction 0.452093 Eh
Thermal correction to Energy 0.484638 Eh
Thermal correction to Enthalpy 0.485582 Eh
Thermal correction to Gibbs Free Energy 0.380756 Eh
Sum of electronic and zero-point Energies -1788.104472 Eh
Sum of electronic and thermal Energies -1788.071927 Eh
Sum of electronic and thermal Enthalpies -1788.070983 Eh
Sum of electronic and thermal Free Energies -1788.175809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0718 -1.4447 3.2926 3.7519

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7911 -200.0153 -175.1814 -0.7852 3.3318 6.0223

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