GENERAL INFO

Title: 000296563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13IO2S
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: -1138.09612140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1171 -7.5545 -0.0015 7.5554

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0550 -145.6512 -128.2478 7.7538 0.0023 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -1138.09619046 Eh
Zero-point correction 0.233295 Eh
Thermal correction to Energy 0.251821 Eh
Thermal correction to Enthalpy 0.252765 Eh
Thermal correction to Gibbs Free Energy 0.181493 Eh
Sum of electronic and zero-point Energies -1137.862895 Eh
Sum of electronic and thermal Energies -1137.844369 Eh
Sum of electronic and thermal Enthalpies -1137.843425 Eh
Sum of electronic and thermal Free Energies -1137.914698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7279 7.3551 -0.0015 7.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3903 -136.4036 -128.2472 4.5622 -0.0027 0.0020

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