GENERAL INFO

Title: 000088471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56468
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: -862.272590512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8010 0.6866 -1.0383 3.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3082 -78.5443 -75.8696 2.1442 -4.9404 -2.1723

JOB |

Energies

Energy Value Units
SCF Done: -862.272603321 Eh
Zero-point correction 0.226018 Eh
Thermal correction to Energy 0.240732 Eh
Thermal correction to Enthalpy 0.241676 Eh
Thermal correction to Gibbs Free Energy 0.179435 Eh
Sum of electronic and zero-point Energies -862.046585 Eh
Sum of electronic and thermal Energies -862.031871 Eh
Sum of electronic and thermal Enthalpies -862.030927 Eh
Sum of electronic and thermal Free Energies -862.093168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8092 -0.4296 1.1486 3.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3901 -79.6647 -74.6403 -0.7601 4.7549 -0.7522

Report data Creative Commons License
This HTML file Creative Commons License