GENERAL INFO

Title: 000126252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 3 S 3
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: -1655.85307448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6583 0.0168 -1.2387 2.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8562 -115.8964 -94.7654 5.4325 -7.6190 6.9193

JOB |

Energies

Energy Value Units
SCF Done: -1655.85307178 Eh
Zero-point correction 0.196680 Eh
Thermal correction to Energy 0.213889 Eh
Thermal correction to Enthalpy 0.214834 Eh
Thermal correction to Gibbs Free Energy 0.147471 Eh
Sum of electronic and zero-point Energies -1655.656392 Eh
Sum of electronic and thermal Energies -1655.639182 Eh
Sum of electronic and thermal Enthalpies -1655.638238 Eh
Sum of electronic and thermal Free Energies -1655.705601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3704 -1.4909 0.8710 2.9326

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4030 -111.8114 -100.5532 -1.1547 1.5025 -11.5812

Report data Creative Commons License
This HTML file Creative Commons License