GENERAL INFO

Title: 000031568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 O 2 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: -862.276788349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9185 0.6151 -1.6318 1.9709

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2852 -82.2209 -75.8067 -7.9924 -5.8430 1.2211

JOB |

Energies

Energy Value Units
SCF Done: -862.276764670 Eh
Zero-point correction 0.226116 Eh
Thermal correction to Energy 0.239736 Eh
Thermal correction to Enthalpy 0.240680 Eh
Thermal correction to Gibbs Free Energy 0.183739 Eh
Sum of electronic and zero-point Energies -862.050649 Eh
Sum of electronic and thermal Energies -862.037029 Eh
Sum of electronic and thermal Enthalpies -862.036085 Eh
Sum of electronic and thermal Free Energies -862.093026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9316 -0.3790 1.6950 1.9709

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7138 -80.8171 -76.1495 9.0335 3.6461 2.8694

Report data Creative Commons License
This HTML file Creative Commons License