GENERAL INFO

Title: 000284444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13IO2S
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: -985.884632828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1702 -5.6446 2.1151 6.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6795 -116.2448 -110.3239 -12.4148 6.8661 -5.2644

JOB |

Energies

Energy Value Units
SCF Done: -985.884578310 Eh
Zero-point correction 0.209866 Eh
Thermal correction to Energy 0.226084 Eh
Thermal correction to Enthalpy 0.227028 Eh
Thermal correction to Gibbs Free Energy 0.164170 Eh
Sum of electronic and zero-point Energies -985.674712 Eh
Sum of electronic and thermal Energies -985.658494 Eh
Sum of electronic and thermal Enthalpies -985.657550 Eh
Sum of electronic and thermal Free Energies -985.720408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6396 5.9665 1.9550 6.8109

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6890 -100.8493 -118.2091 9.9282 2.9710 -2.6063

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