GENERAL INFO

Title: 000284434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17IO2S
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: -1064.38026491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4870 -6.9019 2.8730 7.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4515 -134.7319 -127.6391 -7.9589 0.6783 3.8079

JOB |

Energies

Energy Value Units
SCF Done: -1064.38019594 Eh
Zero-point correction 0.265392 Eh
Thermal correction to Energy 0.284766 Eh
Thermal correction to Enthalpy 0.285710 Eh
Thermal correction to Gibbs Free Energy 0.212103 Eh
Sum of electronic and zero-point Energies -1064.114804 Eh
Sum of electronic and thermal Energies -1064.095430 Eh
Sum of electronic and thermal Enthalpies -1064.094486 Eh
Sum of electronic and thermal Free Energies -1064.168093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6104 6.9613 -2.2546 7.4924

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9662 -128.9330 -126.7979 8.9695 -1.3762 1.4848

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