GENERAL INFO

Title: 000082507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -860.857626701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0444 1.0138 -0.0944 1.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4794 -79.4080 -76.3756 0.2272 -1.0827 0.3234

JOB |

Energies

Energy Value Units
SCF Done: -860.857598261 Eh
Zero-point correction 0.192359 Eh
Thermal correction to Energy 0.204841 Eh
Thermal correction to Enthalpy 0.205785 Eh
Thermal correction to Gibbs Free Energy 0.150487 Eh
Sum of electronic and zero-point Energies -860.665239 Eh
Sum of electronic and thermal Energies -860.652757 Eh
Sum of electronic and thermal Enthalpies -860.651813 Eh
Sum of electronic and thermal Free Energies -860.707111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0401 -0.1771 -1.0033 1.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3807 -76.6768 -79.1809 -0.3916 -0.4511 -0.6966

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