GENERAL INFO

Title: 000283345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O3S
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: -1090.67265647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6800 4.4076 0.0291 5.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7381 -117.7345 -103.4714 -3.6867 -0.0064 -0.1132

JOB |

Energies

Energy Value Units
SCF Done: -1090.67265894 Eh
Zero-point correction 0.273776 Eh
Thermal correction to Energy 0.291933 Eh
Thermal correction to Enthalpy 0.292877 Eh
Thermal correction to Gibbs Free Energy 0.226083 Eh
Sum of electronic and zero-point Energies -1090.398883 Eh
Sum of electronic and thermal Energies -1090.380726 Eh
Sum of electronic and thermal Enthalpies -1090.379782 Eh
Sum of electronic and thermal Free Energies -1090.446576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7054 -4.3920 -0.0069 5.1584

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8016 -116.8811 -103.4706 4.4632 0.0097 -0.0267

Report data Creative Commons License
This HTML file Creative Commons License