GENERAL INFO

Title: 000227592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O2S
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: -939.568193206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0103 -0.2901 -0.0007 0.2903

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8169 -85.5165 -90.6557 0.0114 15.1670 -0.0289

JOB |

Energies

Energy Value Units
SCF Done: -939.568178962 Eh
Zero-point correction 0.266180 Eh
Thermal correction to Energy 0.279708 Eh
Thermal correction to Enthalpy 0.280652 Eh
Thermal correction to Gibbs Free Energy 0.224503 Eh
Sum of electronic and zero-point Energies -939.301999 Eh
Sum of electronic and thermal Energies -939.288471 Eh
Sum of electronic and thermal Enthalpies -939.287527 Eh
Sum of electronic and thermal Free Energies -939.343676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0103 0.0024 -0.2906 0.2908

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0143 -94.4606 -85.5290 -14.8310 -0.0200 0.0032

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