GENERAL INFO

Title: 000237355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18O2S
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: -863.422113191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7187 0.3468 -0.3366 3.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7552 -72.2044 -78.1866 0.2418 2.5956 -1.0553

JOB |

Energies

Energy Value Units
SCF Done: -863.422076382 Eh
Zero-point correction 0.248094 Eh
Thermal correction to Energy 0.263477 Eh
Thermal correction to Enthalpy 0.264422 Eh
Thermal correction to Gibbs Free Energy 0.200835 Eh
Sum of electronic and zero-point Energies -863.173982 Eh
Sum of electronic and thermal Energies -863.158599 Eh
Sum of electronic and thermal Enthalpies -863.157655 Eh
Sum of electronic and thermal Free Energies -863.221241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7167 -0.4949 0.0502 3.7498

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8174 -72.4164 -77.9042 1.0706 -3.0600 1.3115

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