GENERAL INFO

Title: 000097324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -936.004051175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8056 -0.9799 2.1953 2.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9650 -83.7607 -84.3345 7.0150 -0.3701 1.1204

JOB |

Energies

Energy Value Units
SCF Done: -936.004056037 Eh
Zero-point correction 0.196679 Eh
Thermal correction to Energy 0.210133 Eh
Thermal correction to Enthalpy 0.211077 Eh
Thermal correction to Gibbs Free Energy 0.152313 Eh
Sum of electronic and zero-point Energies -935.807377 Eh
Sum of electronic and thermal Energies -935.793923 Eh
Sum of electronic and thermal Enthalpies -935.792979 Eh
Sum of electronic and thermal Free Energies -935.851743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7189 -0.9149 2.2528 2.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5221 -82.8872 -84.1737 7.0810 -0.3374 0.9559

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