GENERAL INFO

Title: 000284335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O2S
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: -937.039358234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0645 -5.6781 -0.0894 6.4530

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6496 -95.9895 -86.4718 8.1778 0.1271 -0.1488

JOB |

Energies

Energy Value Units
SCF Done: -937.039356257 Eh
Zero-point correction 0.215870 Eh
Thermal correction to Energy 0.229969 Eh
Thermal correction to Enthalpy 0.230913 Eh
Thermal correction to Gibbs Free Energy 0.173357 Eh
Sum of electronic and zero-point Energies -936.823486 Eh
Sum of electronic and thermal Energies -936.809388 Eh
Sum of electronic and thermal Enthalpies -936.808443 Eh
Sum of electronic and thermal Free Energies -936.865999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0338 5.6952 -0.0420 6.4530

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2289 -95.7277 -86.4698 6.6905 -0.0577 0.0655

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