GENERAL INFO

Title: 000222302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O6S
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: -1161.51559482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 2.7853 -0.0047 2.7853

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0462 -115.6781 -99.6405 -0.0007 -4.1856 0.0272

JOB |

Energies

Energy Value Units
SCF Done: -1161.51559584 Eh
Zero-point correction 0.219335 Eh
Thermal correction to Energy 0.237323 Eh
Thermal correction to Enthalpy 0.238267 Eh
Thermal correction to Gibbs Free Energy 0.170091 Eh
Sum of electronic and zero-point Energies -1161.296261 Eh
Sum of electronic and thermal Energies -1161.278273 Eh
Sum of electronic and thermal Enthalpies -1161.277329 Eh
Sum of electronic and thermal Free Energies -1161.345505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -2.7854 -0.0002 2.7854

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1177 -115.1244 -99.5689 -0.0003 4.5588 -0.0011

Report data Creative Commons License
This HTML file Creative Commons License