GENERAL INFO

Title: 000140965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -825.188474219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.4261 0.9729 1.7264

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2444 -89.2648 -74.3924 -0.0004 -0.0001 -3.9398

JOB |

Energies

Energy Value Units
SCF Done: -825.188695928 Eh
Zero-point correction 0.230117 Eh
Thermal correction to Energy 0.243034 Eh
Thermal correction to Enthalpy 0.243979 Eh
Thermal correction to Gibbs Free Energy 0.192479 Eh
Sum of electronic and zero-point Energies -824.958579 Eh
Sum of electronic and thermal Energies -824.945662 Eh
Sum of electronic and thermal Enthalpies -824.944717 Eh
Sum of electronic and thermal Free Energies -824.996217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.5121 -0.8341 1.7269

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2432 -90.4076 -73.7570 -0.0001 0.0000 -2.6033

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