GENERAL INFO

Title: 000065626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 O 6 S 4
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: -2200.66570658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0213 1.7129 -3.4728 3.8723

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5947 -121.0833 -126.6881 -10.2938 -4.5045 2.9980

JOB |

Energies

Energy Value Units
SCF Done: -2200.66573735 Eh
Zero-point correction 0.152936 Eh
Thermal correction to Energy 0.173005 Eh
Thermal correction to Enthalpy 0.173949 Eh
Thermal correction to Gibbs Free Energy 0.097000 Eh
Sum of electronic and zero-point Energies -2200.512801 Eh
Sum of electronic and thermal Energies -2200.492732 Eh
Sum of electronic and thermal Enthalpies -2200.491788 Eh
Sum of electronic and thermal Free Energies -2200.568737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0226 -3.8704 0.1220 3.8724

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8468 -129.1440 -119.5568 0.5203 11.2739 0.4068

Report data Creative Commons License
This HTML file Creative Commons License