GENERAL INFO

Title: 000178235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -975.252348100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3351 -0.7475 -0.2404 1.5489

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0707 -90.4864 -90.2201 4.2050 -2.9675 -0.1889

JOB |

Energies

Energy Value Units
SCF Done: -975.252328130 Eh
Zero-point correction 0.223839 Eh
Thermal correction to Energy 0.238779 Eh
Thermal correction to Enthalpy 0.239723 Eh
Thermal correction to Gibbs Free Energy 0.179228 Eh
Sum of electronic and zero-point Energies -975.028489 Eh
Sum of electronic and thermal Energies -975.013549 Eh
Sum of electronic and thermal Enthalpies -975.012605 Eh
Sum of electronic and thermal Free Energies -975.073101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4290 0.0089 0.5980 1.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6848 -91.4949 -90.9976 0.1092 1.1314 -0.3360

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