GENERAL INFO

Title: 000041570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 O 2 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: -976.433391993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0167 -0.2521 -0.7100 1.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7398 -83.7523 -97.1112 5.3678 -1.3899 0.7578

JOB |

Energies

Energy Value Units
SCF Done: -976.433363142 Eh
Zero-point correction 0.243642 Eh
Thermal correction to Energy 0.260426 Eh
Thermal correction to Enthalpy 0.261370 Eh
Thermal correction to Gibbs Free Energy 0.197387 Eh
Sum of electronic and zero-point Energies -976.189721 Eh
Sum of electronic and thermal Energies -976.172937 Eh
Sum of electronic and thermal Enthalpies -976.171993 Eh
Sum of electronic and thermal Free Energies -976.235977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9925 -0.4907 0.6126 1.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5434 -85.1916 -97.3015 -4.6589 -1.5310 1.2939

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