GENERAL INFO

Title: 000242044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O4S
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: -1470.26247814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7644 -3.9216 -1.5556 5.0439

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5528 -158.8866 -144.9661 -3.3447 -1.7843 -0.4671

JOB |

Energies

Energy Value Units
SCF Done: -1470.26249006 Eh
Zero-point correction 0.325390 Eh
Thermal correction to Energy 0.348966 Eh
Thermal correction to Enthalpy 0.349910 Eh
Thermal correction to Gibbs Free Energy 0.270686 Eh
Sum of electronic and zero-point Energies -1469.937100 Eh
Sum of electronic and thermal Energies -1469.913524 Eh
Sum of electronic and thermal Enthalpies -1469.912580 Eh
Sum of electronic and thermal Free Energies -1469.991804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0166 3.5333 -1.9639 5.0439

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0557 -156.4893 -145.3350 -4.4265 2.0544 1.3130

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