GENERAL INFO

Title: 000088607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -783.777612506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2396 -2.7188 -1.3884 3.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2712 -65.6884 -64.2349 0.9721 1.4533 -2.2410

JOB |

Energies

Energy Value Units
SCF Done: -783.777579525 Eh
Zero-point correction 0.172255 Eh
Thermal correction to Energy 0.184073 Eh
Thermal correction to Enthalpy 0.185017 Eh
Thermal correction to Gibbs Free Energy 0.131336 Eh
Sum of electronic and zero-point Energies -783.605324 Eh
Sum of electronic and thermal Energies -783.593506 Eh
Sum of electronic and thermal Enthalpies -783.592562 Eh
Sum of electronic and thermal Free Energies -783.646244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2303 2.9646 0.7317 3.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3087 -66.5147 -63.1898 -1.3696 -1.3234 -1.4620

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