GENERAL INFO

Title: 000222481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O2S
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: -862.289426830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4871 -0.0977 0.3205 0.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5290 -76.3298 -82.1469 0.1151 4.3094 -2.4236

JOB |

Energies

Energy Value Units
SCF Done: -862.289457063 Eh
Zero-point correction 0.227313 Eh
Thermal correction to Energy 0.241904 Eh
Thermal correction to Enthalpy 0.242848 Eh
Thermal correction to Gibbs Free Energy 0.183906 Eh
Sum of electronic and zero-point Energies -862.062144 Eh
Sum of electronic and thermal Energies -862.047553 Eh
Sum of electronic and thermal Enthalpies -862.046609 Eh
Sum of electronic and thermal Free Energies -862.105551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4938 -0.0005 0.3256 0.5915

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4783 -78.0432 -80.5206 1.3831 3.8236 -3.5763

Report data Creative Commons License
This HTML file Creative Commons License