GENERAL INFO

Title: 000140238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72875
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: -975.065003997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8442 -5.6499 1.5209 6.5057

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3406 -103.3457 -91.0589 -3.8087 0.6104 2.1981

JOB |

Energies

Energy Value Units
SCF Done: -975.065018179 Eh
Zero-point correction 0.220405 Eh
Thermal correction to Energy 0.235351 Eh
Thermal correction to Enthalpy 0.236295 Eh
Thermal correction to Gibbs Free Energy 0.175812 Eh
Sum of electronic and zero-point Energies -974.844614 Eh
Sum of electronic and thermal Energies -974.829667 Eh
Sum of electronic and thermal Enthalpies -974.828723 Eh
Sum of electronic and thermal Free Energies -974.889206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9339 -5.6808 -1.2034 6.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7126 -102.6674 -90.8173 3.3716 0.2790 -1.3329

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