GENERAL INFO

Title: 000223175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H10S6
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: -2546.08294232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 0.0028 -5.1932 5.1932

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9302 -104.7252 -102.9971 -0.0747 -0.0082 0.0265

JOB |

Energies

Energy Value Units
SCF Done: -2546.08292842 Eh
Zero-point correction 0.134646 Eh
Thermal correction to Energy 0.151990 Eh
Thermal correction to Enthalpy 0.152934 Eh
Thermal correction to Gibbs Free Energy 0.084480 Eh
Sum of electronic and zero-point Energies -2545.948282 Eh
Sum of electronic and thermal Energies -2545.930939 Eh
Sum of electronic and thermal Enthalpies -2545.929994 Eh
Sum of electronic and thermal Free Energies -2545.998449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 0.0078 5.1932 5.1932

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7118 -104.9437 -101.8992 -0.0511 0.0483 -0.0033

Report data Creative Commons License
This HTML file Creative Commons License