GENERAL INFO

Title: 000284438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13IO3S
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: -1251.29119807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2230 -6.2893 -0.4700 6.3107

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1206 -148.1148 -150.3676 -7.1360 -14.3305 -5.4825

JOB |

Energies

Energy Value Units
SCF Done: -1251.29107141 Eh
Zero-point correction 0.242423 Eh
Thermal correction to Energy 0.262843 Eh
Thermal correction to Enthalpy 0.263787 Eh
Thermal correction to Gibbs Free Energy 0.187846 Eh
Sum of electronic and zero-point Energies -1251.048648 Eh
Sum of electronic and thermal Energies -1251.028229 Eh
Sum of electronic and thermal Enthalpies -1251.027284 Eh
Sum of electronic and thermal Free Energies -1251.103226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7695 6.2201 -0.7422 6.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4247 -144.8038 -149.1276 7.5704 10.2653 -6.8229

Report data Creative Commons License
This HTML file Creative Commons License