GENERAL INFO

Title: 000069384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 O 3 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: -938.519432711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0927 -0.8509 2.0540 2.2252

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0591 -86.7461 -84.8271 0.2096 0.4804 -3.1574

JOB |

Energies

Energy Value Units
SCF Done: -938.519369409 Eh
Zero-point correction 0.252483 Eh
Thermal correction to Energy 0.269343 Eh
Thermal correction to Enthalpy 0.270287 Eh
Thermal correction to Gibbs Free Energy 0.203220 Eh
Sum of electronic and zero-point Energies -938.266887 Eh
Sum of electronic and thermal Energies -938.250027 Eh
Sum of electronic and thermal Enthalpies -938.249082 Eh
Sum of electronic and thermal Free Energies -938.316150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0917 2.2239 -0.0297 2.2260

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0579 -80.6183 -88.6688 -0.4343 -0.3532 -1.2342

Report data Creative Commons License
This HTML file Creative Commons License