GENERAL INFO

Title: 000084361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 O 4 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: -1605.61863786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9888 -4.2647 -0.0842 4.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3831 -134.9940 -131.4826 2.8837 -11.2451 -10.5290

JOB |

Energies

Energy Value Units
SCF Done: -1605.61860695 Eh
Zero-point correction 0.354793 Eh
Thermal correction to Energy 0.379567 Eh
Thermal correction to Enthalpy 0.380511 Eh
Thermal correction to Gibbs Free Energy 0.293079 Eh
Sum of electronic and zero-point Energies -1605.263814 Eh
Sum of electronic and thermal Energies -1605.239040 Eh
Sum of electronic and thermal Enthalpies -1605.238096 Eh
Sum of electronic and thermal Free Energies -1605.325528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3472 3.2030 -1.8446 4.3785

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6148 -131.0613 -140.3990 -3.8127 11.9053 -1.3874

Report data Creative Commons License
This HTML file Creative Commons License