GENERAL INFO

Title: 000015885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -783.521406356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7866 0.9632 -1.9601 2.8217

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6108 -62.9600 -69.8521 -7.4001 -3.9182 -1.9974

JOB |

Energies

Energy Value Units
SCF Done: -783.521432101 Eh
Zero-point correction 0.158141 Eh
Thermal correction to Energy 0.168817 Eh
Thermal correction to Enthalpy 0.169762 Eh
Thermal correction to Gibbs Free Energy 0.120861 Eh
Sum of electronic and zero-point Energies -783.363291 Eh
Sum of electronic and thermal Energies -783.352615 Eh
Sum of electronic and thermal Enthalpies -783.351670 Eh
Sum of electronic and thermal Free Energies -783.400571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8346 -1.3203 1.6893 2.8218

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5753 -62.5222 -69.9536 6.9065 4.9097 -0.4737

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