GENERAL INFO

Title: 000082675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 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: -1268.16980489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 2.3743 0.2231 2.3848

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1737 -111.2031 -104.2011 0.4699 -4.2289 -0.6227

JOB |

Energies

Energy Value Units
SCF Done: -1268.16984188 Eh
Zero-point correction 0.355585 Eh
Thermal correction to Energy 0.375996 Eh
Thermal correction to Enthalpy 0.376940 Eh
Thermal correction to Gibbs Free Energy 0.302202 Eh
Sum of electronic and zero-point Energies -1267.814257 Eh
Sum of electronic and thermal Energies -1267.793846 Eh
Sum of electronic and thermal Enthalpies -1267.792902 Eh
Sum of electronic and thermal Free Energies -1267.867640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -2.3416 -0.4521 2.3849

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1850 -110.1553 -104.3450 -0.8656 4.1726 -1.1248

Report data Creative Commons License
This HTML file Creative Commons License