GENERAL INFO

Title: 000293628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12INO2S
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: -1116.10144151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6437 6.3919 -2.4043 7.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8994 -139.7001 -121.0843 -14.3314 4.6379 3.9522

JOB |

Energies

Energy Value Units
SCF Done: -1116.10146544 Eh
Zero-point correction 0.216705 Eh
Thermal correction to Energy 0.234137 Eh
Thermal correction to Enthalpy 0.235081 Eh
Thermal correction to Gibbs Free Energy 0.167368 Eh
Sum of electronic and zero-point Energies -1115.884761 Eh
Sum of electronic and thermal Energies -1115.867329 Eh
Sum of electronic and thermal Enthalpies -1115.866384 Eh
Sum of electronic and thermal Free Energies -1115.934098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1085 6.5545 2.5219 7.0238

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3782 -131.5596 -121.5244 23.8793 9.8752 -3.2045

Report data Creative Commons License
This HTML file Creative Commons License