GENERAL INFO

Title: 000023403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 O 2 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: -1496.92217977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9501 -4.0499 1.7697 4.8308

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0875 -128.6960 -131.6647 21.6582 11.3640 3.6881

JOB |

Energies

Energy Value Units
SCF Done: -1496.92214344 Eh
Zero-point correction 0.418881 Eh
Thermal correction to Energy 0.444338 Eh
Thermal correction to Enthalpy 0.445283 Eh
Thermal correction to Gibbs Free Energy 0.354805 Eh
Sum of electronic and zero-point Energies -1496.503262 Eh
Sum of electronic and thermal Energies -1496.477805 Eh
Sum of electronic and thermal Enthalpies -1496.476861 Eh
Sum of electronic and thermal Free Energies -1496.567339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8894 -3.5525 2.6733 4.8308

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4919 -127.2124 -132.8742 22.9268 6.5392 2.3595

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