GENERAL INFO

Title: 000103161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83837
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: -1415.62137929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2838 -2.8908 -1.0246 3.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6969 -121.7768 -119.4455 2.0634 -6.8581 0.2103

JOB |

Energies

Energy Value Units
SCF Done: -1415.62134173 Eh
Zero-point correction 0.288598 Eh
Thermal correction to Energy 0.308443 Eh
Thermal correction to Enthalpy 0.309387 Eh
Thermal correction to Gibbs Free Energy 0.237510 Eh
Sum of electronic and zero-point Energies -1415.332744 Eh
Sum of electronic and thermal Energies -1415.312899 Eh
Sum of electronic and thermal Enthalpies -1415.311954 Eh
Sum of electronic and thermal Free Energies -1415.383831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3109 2.9167 0.9119 3.3252

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4980 -120.4661 -119.3808 -2.0385 6.7336 0.8449

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