GENERAL INFO

Title: 000081853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -822.794069614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2469 -1.5109 -1.4124 2.0830

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7412 -66.1910 -76.0810 7.1163 -4.3695 0.5626

JOB |

Energies

Energy Value Units
SCF Done: -822.794075577 Eh
Zero-point correction 0.184572 Eh
Thermal correction to Energy 0.197266 Eh
Thermal correction to Enthalpy 0.198210 Eh
Thermal correction to Gibbs Free Energy 0.145171 Eh
Sum of electronic and zero-point Energies -822.609504 Eh
Sum of electronic and thermal Energies -822.596810 Eh
Sum of electronic and thermal Enthalpies -822.595866 Eh
Sum of electronic and thermal Free Energies -822.648905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2822 1.4848 1.4333 2.0829

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4224 -66.5029 -75.9511 -7.6730 3.8808 0.7124

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