GENERAL INFO

Title: 000096569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 I 1 O 1 S 1
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: -715.845423783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0729 -4.1194 0.0002 4.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2180 -74.0898 -76.3411 7.9428 0.0009 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -715.845517413 Eh
Zero-point correction 0.091557 Eh
Thermal correction to Energy 0.101022 Eh
Thermal correction to Enthalpy 0.101966 Eh
Thermal correction to Gibbs Free Energy 0.054409 Eh
Sum of electronic and zero-point Energies -715.753961 Eh
Sum of electronic and thermal Energies -715.744496 Eh
Sum of electronic and thermal Enthalpies -715.743551 Eh
Sum of electronic and thermal Free Energies -715.791109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7061 4.1982 0.0002 4.2572

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0429 -74.0030 -76.3406 13.7765 -0.0006 -0.0006

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