GENERAL INFO

Title: 000262736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O2S2
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: -1299.52007192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1573 2.8044 0.4334 3.0646

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7318 -88.9077 -100.7197 6.6047 -4.6206 -0.6429

JOB |

Energies

Energy Value Units
SCF Done: -1299.52000640 Eh
Zero-point correction 0.256123 Eh
Thermal correction to Energy 0.274088 Eh
Thermal correction to Enthalpy 0.275033 Eh
Thermal correction to Gibbs Free Energy 0.206950 Eh
Sum of electronic and zero-point Energies -1299.263883 Eh
Sum of electronic and thermal Energies -1299.245918 Eh
Sum of electronic and thermal Enthalpies -1299.244974 Eh
Sum of electronic and thermal Free Energies -1299.313057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3522 2.6378 0.7774 3.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5209 -86.8300 -100.2373 5.6126 -4.5856 0.1816

Report data Creative Commons License
This HTML file Creative Commons License