GENERAL INFO

Title: 000132282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 O 4 S 2
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: -1409.35801305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1313 -0.1540 -1.6943 2.7270

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5882 -100.6734 -102.5182 3.9749 -3.0891 -3.7437

JOB |

Energies

Energy Value Units
SCF Done: -1409.35801519 Eh
Zero-point correction 0.211935 Eh
Thermal correction to Energy 0.229821 Eh
Thermal correction to Enthalpy 0.230765 Eh
Thermal correction to Gibbs Free Energy 0.162229 Eh
Sum of electronic and zero-point Energies -1409.146080 Eh
Sum of electronic and thermal Energies -1409.128194 Eh
Sum of electronic and thermal Enthalpies -1409.127250 Eh
Sum of electronic and thermal Free Energies -1409.195787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1727 -0.0245 1.6474 2.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9536 -101.7421 -101.9300 -0.5826 4.2178 -2.8181

Report data Creative Commons License
This HTML file Creative Commons License