GENERAL INFO

Title: 000142689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76180
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: -901.230880154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8413 4.4047 0.9977 4.8772

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2356 -91.6206 -86.1807 -8.4409 -0.3775 -4.9557

JOB |

Energies

Energy Value Units
SCF Done: -901.230870325 Eh
Zero-point correction 0.238771 Eh
Thermal correction to Energy 0.254015 Eh
Thermal correction to Enthalpy 0.254959 Eh
Thermal correction to Gibbs Free Energy 0.195884 Eh
Sum of electronic and zero-point Energies -900.992099 Eh
Sum of electronic and thermal Energies -900.976855 Eh
Sum of electronic and thermal Enthalpies -900.975911 Eh
Sum of electronic and thermal Free Energies -901.034986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7136 4.4242 1.1303 4.8772

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1365 -91.6851 -86.4822 -7.1421 -0.2634 -5.1213

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