GENERAL INFO

Title: 000059230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -1019.25805526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4009 2.9358 0.5634 3.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7780 -98.9072 -105.9374 -0.6585 -2.4029 -1.3588

JOB |

Energies

Energy Value Units
SCF Done: -1019.25801154 Eh
Zero-point correction 0.340433 Eh
Thermal correction to Energy 0.359657 Eh
Thermal correction to Enthalpy 0.360601 Eh
Thermal correction to Gibbs Free Energy 0.289606 Eh
Sum of electronic and zero-point Energies -1018.917579 Eh
Sum of electronic and thermal Energies -1018.898355 Eh
Sum of electronic and thermal Enthalpies -1018.897410 Eh
Sum of electronic and thermal Free Energies -1018.968405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2410 3.0039 -0.1190 3.0159

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9569 -98.5101 -105.2342 1.6031 -2.6289 2.0065

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