GENERAL INFO

Title: 000093409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 Cl 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: -2343.94218457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0062 5.8753 -0.0961 5.8761

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7601 -174.3248 -158.0181 -0.1204 -5.7880 0.2381

JOB |

Energies

Energy Value Units
SCF Done: -2343.94216040 Eh
Zero-point correction 0.448682 Eh
Thermal correction to Energy 0.476819 Eh
Thermal correction to Enthalpy 0.477763 Eh
Thermal correction to Gibbs Free Energy 0.382040 Eh
Sum of electronic and zero-point Energies -2343.493478 Eh
Sum of electronic and thermal Energies -2343.465342 Eh
Sum of electronic and thermal Enthalpies -2343.464397 Eh
Sum of electronic and thermal Free Energies -2343.560120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0074 5.8761 -0.0374 5.8762

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9801 -168.9919 -157.7951 -0.0600 -5.8462 0.0411

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