GENERAL INFO

Title: 000002478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 6 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: -1483.19269097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0577 0.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8930 -99.5196 -111.3003 -43.7929 0.0237 -0.0145

JOB |

Energies

Energy Value Units
SCF Done: -1483.19269097 Eh
Zero-point correction 0.207234 Eh
Thermal correction to Energy 0.225842 Eh
Thermal correction to Enthalpy 0.226786 Eh
Thermal correction to Gibbs Free Energy 0.154960 Eh
Sum of electronic and zero-point Energies -1482.985457 Eh
Sum of electronic and thermal Energies -1482.966849 Eh
Sum of electronic and thermal Enthalpies -1482.965905 Eh
Sum of electronic and thermal Free Energies -1483.037731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0577 0.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8939 -99.5186 -111.3008 -43.7930 -0.0023 -0.0012

Report data Creative Commons License
This HTML file Creative Commons License