GENERAL INFO

Title: 000133127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 O 1 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: -1490.72731933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2782 0.5630 -1.5845 1.7044

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0182 -120.9452 -132.1759 -0.7441 7.1067 -4.9189

JOB |

Energies

Energy Value Units
SCF Done: -1490.72729234 Eh
Zero-point correction 0.298467 Eh
Thermal correction to Energy 0.315795 Eh
Thermal correction to Enthalpy 0.316739 Eh
Thermal correction to Gibbs Free Energy 0.253637 Eh
Sum of electronic and zero-point Energies -1490.428825 Eh
Sum of electronic and thermal Energies -1490.411497 Eh
Sum of electronic and thermal Enthalpies -1490.410553 Eh
Sum of electronic and thermal Free Energies -1490.473655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2072 -0.6399 1.5660 1.7044

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3031 -120.2869 -133.5313 1.1174 -6.7489 -4.5236

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