GENERAL INFO

Title: 000088030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 1 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: -747.858464095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1180 -1.0958 -0.0370 1.5660

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6093 -68.1901 -63.3977 13.0663 0.1716 -0.0724

JOB |

Energies

Energy Value Units
SCF Done: -747.858463863 Eh
Zero-point correction 0.195256 Eh
Thermal correction to Energy 0.207720 Eh
Thermal correction to Enthalpy 0.208664 Eh
Thermal correction to Gibbs Free Energy 0.153233 Eh
Sum of electronic and zero-point Energies -747.663208 Eh
Sum of electronic and thermal Energies -747.650744 Eh
Sum of electronic and thermal Enthalpies -747.649800 Eh
Sum of electronic and thermal Free Energies -747.705231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1074 -1.1069 0.0267 1.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5374 -68.6631 -63.3967 -13.2202 0.0819 0.0168

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