GENERAL INFO

Title: 000276422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26O3S2
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: -1531.62839226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1954 -2.4479 -1.1594 3.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0796 -123.7753 -133.8223 -5.2401 -0.3967 -7.4145

JOB |

Energies

Energy Value Units
SCF Done: -1531.62820853 Eh
Zero-point correction 0.372622 Eh
Thermal correction to Energy 0.395173 Eh
Thermal correction to Enthalpy 0.396117 Eh
Thermal correction to Gibbs Free Energy 0.318008 Eh
Sum of electronic and zero-point Energies -1531.255587 Eh
Sum of electronic and thermal Energies -1531.233036 Eh
Sum of electronic and thermal Enthalpies -1531.232091 Eh
Sum of electronic and thermal Free Energies -1531.310201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1327 1.0793 -1.0808 3.4853

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0429 -121.8699 -132.0593 -1.1827 3.8727 7.7219

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