GENERAL INFO

Title: 000085520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54203
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: -862.279703904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6724 -0.1323 0.0011 0.6853

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3170 -82.6149 -74.7302 -13.8080 -0.0840 -0.0277

JOB |

Energies

Energy Value Units
SCF Done: -862.279699368 Eh
Zero-point correction 0.227709 Eh
Thermal correction to Energy 0.241933 Eh
Thermal correction to Enthalpy 0.242877 Eh
Thermal correction to Gibbs Free Energy 0.183196 Eh
Sum of electronic and zero-point Energies -862.051990 Eh
Sum of electronic and thermal Energies -862.037767 Eh
Sum of electronic and thermal Enthalpies -862.036822 Eh
Sum of electronic and thermal Free Energies -862.096503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6708 0.1399 0.0011 0.6852

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2054 -82.2792 -74.7300 -13.9877 0.0464 -0.0067

Report data Creative Commons License
This HTML file Creative Commons License