GENERAL INFO

Title: 000141581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 O 1 S 1
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: -901.280259878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8416 -3.9439 -0.1126 4.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7237 -90.8933 -88.2420 6.1870 0.1957 -0.1076

JOB |

Energies

Energy Value Units
SCF Done: -901.280262620 Eh
Zero-point correction 0.241461 Eh
Thermal correction to Energy 0.256171 Eh
Thermal correction to Enthalpy 0.257115 Eh
Thermal correction to Gibbs Free Energy 0.197454 Eh
Sum of electronic and zero-point Energies -901.038801 Eh
Sum of electronic and thermal Energies -901.024091 Eh
Sum of electronic and thermal Enthalpies -901.023147 Eh
Sum of electronic and thermal Free Energies -901.082808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7268 3.9682 0.0019 4.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2005 -89.8317 -88.2379 -6.4599 -0.0596 0.0293

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