GENERAL INFO

Title: 000004711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 I 1 O 2 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: -907.576247972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7917 0.3267 -0.1184 0.8646

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5521 -92.3769 -99.1836 -1.8385 2.7113 1.0811

JOB |

Energies

Energy Value Units
SCF Done: -907.576257064 Eh
Zero-point correction 0.156461 Eh
Thermal correction to Energy 0.169962 Eh
Thermal correction to Enthalpy 0.170906 Eh
Thermal correction to Gibbs Free Energy 0.112523 Eh
Sum of electronic and zero-point Energies -907.419796 Eh
Sum of electronic and thermal Energies -907.406295 Eh
Sum of electronic and thermal Enthalpies -907.405351 Eh
Sum of electronic and thermal Free Energies -907.463735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8184 -0.2480 -0.1293 0.8648

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6352 -92.1429 -99.2813 -0.0891 -2.8024 -0.8065

Report data Creative Commons License
This HTML file Creative Commons License