GENERAL INFO

Title: 000042238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -1070.71951700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1833 0.6124 -0.7370 0.9757

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4976 -72.6925 -74.0695 -5.1856 1.9956 -3.8041

JOB |

Energies

Energy Value Units
SCF Done: -1070.71944976 Eh
Zero-point correction 0.195179 Eh
Thermal correction to Energy 0.206569 Eh
Thermal correction to Enthalpy 0.207514 Eh
Thermal correction to Gibbs Free Energy 0.157465 Eh
Sum of electronic and zero-point Energies -1070.524271 Eh
Sum of electronic and thermal Energies -1070.512880 Eh
Sum of electronic and thermal Enthalpies -1070.511936 Eh
Sum of electronic and thermal Free Energies -1070.561985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1489 -0.3562 -0.8962 0.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0966 -74.7035 -71.3335 -4.5567 -3.3382 3.7522

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