GENERAL INFO

Title: 000284445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179944
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: -1064.38937531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9157 -4.8108 3.9998 6.3230

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5777 -123.0331 -130.2985 -7.6130 -9.7752 9.7233

JOB |

Energies

Energy Value Units
SCF Done: -1064.38944691 Eh
Zero-point correction 0.265460 Eh
Thermal correction to Energy 0.284931 Eh
Thermal correction to Enthalpy 0.285875 Eh
Thermal correction to Gibbs Free Energy 0.214596 Eh
Sum of electronic and zero-point Energies -1064.123987 Eh
Sum of electronic and thermal Energies -1064.104516 Eh
Sum of electronic and thermal Enthalpies -1064.103572 Eh
Sum of electronic and thermal Free Energies -1064.174851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7615 -3.1857 5.4095 6.3239

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3777 -133.7552 -127.0761 -6.9791 -3.1578 10.3493

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