GENERAL INFO

Title: 000145271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -859.718225941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5804 5.2441 1.4164 6.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2931 -73.0548 -76.4279 -11.6349 2.3700 -4.5751

JOB |

Energies

Energy Value Units
SCF Done: -859.718060904 Eh
Zero-point correction 0.185476 Eh
Thermal correction to Energy 0.196233 Eh
Thermal correction to Enthalpy 0.197177 Eh
Thermal correction to Gibbs Free Energy 0.148835 Eh
Sum of electronic and zero-point Energies -859.532585 Eh
Sum of electronic and thermal Energies -859.521828 Eh
Sum of electronic and thermal Enthalpies -859.520884 Eh
Sum of electronic and thermal Free Energies -859.569226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0791 4.7961 -1.6406 6.5064

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6322 -70.1744 -76.9532 9.4847 1.6765 4.5910

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