GENERAL INFO

Title: 000076186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -1415.62102677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2165 -2.4473 0.1265 2.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3377 -119.6050 -118.7522 0.9943 7.2692 0.5960

JOB |

Energies

Energy Value Units
SCF Done: -1415.62108091 Eh
Zero-point correction 0.288789 Eh
Thermal correction to Energy 0.308475 Eh
Thermal correction to Enthalpy 0.309419 Eh
Thermal correction to Gibbs Free Energy 0.237650 Eh
Sum of electronic and zero-point Energies -1415.332292 Eh
Sum of electronic and thermal Energies -1415.312606 Eh
Sum of electronic and thermal Enthalpies -1415.311662 Eh
Sum of electronic and thermal Free Energies -1415.383431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0134 2.4606 -0.0044 2.4606

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1976 -118.4853 -118.7766 0.0742 -7.3001 0.0249

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