GENERAL INFO

Title: 000069970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 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: -1425.17339818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 2.3271 0.0268 2.3272

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9710 -138.3903 -129.5534 -0.0401 4.6734 -0.1136

JOB |

Energies

Energy Value Units
SCF Done: -1425.17338980 Eh
Zero-point correction 0.466760 Eh
Thermal correction to Energy 0.492830 Eh
Thermal correction to Enthalpy 0.493774 Eh
Thermal correction to Gibbs Free Energy 0.404115 Eh
Sum of electronic and zero-point Energies -1424.706630 Eh
Sum of electronic and thermal Energies -1424.680560 Eh
Sum of electronic and thermal Enthalpies -1424.679616 Eh
Sum of electronic and thermal Free Energies -1424.769274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -2.3266 -0.0532 2.3272

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9646 -137.6558 -129.5623 0.1203 -4.6696 -0.1803

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