GENERAL INFO

Title: 000024300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 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: -1575.32369704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6156 -2.8994 -4.0770 5.0406

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6864 -150.7311 -168.9335 -3.6470 -7.0065 -9.9444

JOB |

Energies

Energy Value Units
SCF Done: -1575.32356018 Eh
Zero-point correction 0.472860 Eh
Thermal correction to Energy 0.500630 Eh
Thermal correction to Enthalpy 0.501574 Eh
Thermal correction to Gibbs Free Energy 0.407556 Eh
Sum of electronic and zero-point Energies -1574.850701 Eh
Sum of electronic and thermal Energies -1574.822931 Eh
Sum of electronic and thermal Enthalpies -1574.821986 Eh
Sum of electronic and thermal Free Energies -1574.916004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6758 4.2541 -2.6170 5.0402

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4224 -163.3086 -149.6090 7.2883 -3.2236 6.5838

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