GENERAL INFO

Title: 000287569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O3S
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: -1092.04050195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5500 1.6972 1.8573 2.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9139 -100.5250 -109.2486 -6.3455 3.7587 0.5297

JOB |

Energies

Energy Value Units
SCF Done: -1092.04051373 Eh
Zero-point correction 0.298545 Eh
Thermal correction to Energy 0.317230 Eh
Thermal correction to Enthalpy 0.318174 Eh
Thermal correction to Gibbs Free Energy 0.252755 Eh
Sum of electronic and zero-point Energies -1091.741969 Eh
Sum of electronic and thermal Energies -1091.723284 Eh
Sum of electronic and thermal Enthalpies -1091.722339 Eh
Sum of electronic and thermal Free Energies -1091.787759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6822 1.6544 -1.8522 2.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1591 -101.4689 -109.2146 6.7055 3.5518 -0.4304

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