GENERAL INFO

Title: 000113214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87703
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: -1575.36278566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0035 -0.1446 0.0035 0.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1176 -140.6532 -156.3880 -0.0011 2.0974 -0.1923

JOB |

Energies

Energy Value Units
SCF Done: -1575.36258406 Eh
Zero-point correction 0.471635 Eh
Thermal correction to Energy 0.499095 Eh
Thermal correction to Enthalpy 0.500039 Eh
Thermal correction to Gibbs Free Energy 0.409204 Eh
Sum of electronic and zero-point Energies -1574.890949 Eh
Sum of electronic and thermal Energies -1574.863489 Eh
Sum of electronic and thermal Enthalpies -1574.862545 Eh
Sum of electronic and thermal Free Energies -1574.953381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0552 0.1344 0.0017 0.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5831 -138.7865 -156.2970 3.6212 -2.4682 -0.9570

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